(Beta-Ala70) -C3a (70-77)

CAT: 0926-FA108497-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-FA108497-01Size:10 mg

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CAS Number

105931-71-3

MDL Number

MFCD00133123

Smiles

C[C@@H] (C (=O) N[C@@H] (CCCN=C (N) N) C (=O) O) NC (=O) [C@H] (CC (C) C) NC (=O) CNC (=O) [C@H] (CC (C) C) NC (=O) [C@H] (CC1=CN=CN1) NC (=O) [C@H] (CO) NC (=O) CCN

Molecular Formula

C35H61N13O10

Molecular Weight

823.94 g/mol

Controlled

Chemical Information

CID 92044048

CAS Number	105931-71-3
PubChem CID	92044048
IUPAC Name	(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular Formula	C35H61N13O10
Molecular Weight	823.9
XLogP	-5.5
Topological Polar Surface Area	380
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	27
Heavy Atom Count	58
Formal Charge	0
Complexity	1430

SMILES

C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)CCN

InChI

InChI=1S/C35H61N13O10/c1-18(2)11-23(47-32(55)25(13-21-14-39-17-42-21)48-33(56)26(16-49)45-27(50)8-9-36)30(53)41-15-28(51)44-24(12-19(3)4)31(54)43-20(5)29(52)46-22(34(57)58)7-6-10-40-35(37)38/h14,17-20,22-26,49H,6-13,15-16,36H2,1-5H3,(H,39,42)(H,41,53)(H,43,54)(H,44,51)(H,45,50)(H,46,52)(H,47,55)(H,48,56)(H,57,58)(H4,37,38,40)/t20-,22-,23-,24-,25-,26-/m0/s1

InChIKey

XXRCPSLEJVIGCN-YNAZAZDCSA-N

Chemical Structure

2D Structure

CAS: 105931-71-3

CID: 92044048

Formula: C35H61N13O10

MW: 823.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	823.9
XLogP3	-5.5
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	27
Exact Mass	823.46643519
Monoisotopic Mass	823.46643519
Topological Polar Surface Area	380 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	1430
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
MBS8238101-01	[Beta-Ala70]-C3a (70-77)
M39869	(β-Ala70) -C3a (70-77)
E-PP-0017-01	[β-Ala70]-C3a (70-77)
GTR18889544	[beta-Ala70]-C3a (70-77) peptide
H-1650.0005	(b-Ala70)-C3a (70-77)
C0010-14B	C3a [Beta-Ala70] (70-77) [Beta-Ala-Ser-His-Leu-Gly-Leu-Ala-Arg]
SP-89388-5	[ß-Ala70]-C3a (70-77) [ß-Ala-Ser-His-Leu-Gly-Leu-Ala-Arg; MW: 823.96]
M21018-01	C3a 70-77
H-1645.0025	C3a (70-77)
GTR19067130-01	C3a (70 - 77)

(Beta-Ala70) -C3a (70-77)

Chemical Information

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