MFCD28987368

CAT: 0127-BUP05716-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05716-02Size:5 mg

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CAS Number

1610413-97-2

Purity

=95%

Smiles

CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)NCc1ccc(CC(O)=O)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C

Chemical Information

2-(4-((9S,13S)-9,13-Bis(tert-butoxycarbonyl)-18,18-dimethyl-3,11,16-trioxo-17-oxa-2,4,10,12-tetraazanonadecyl)phenyl)acetic acid

CAS Number	1610413-97-2
PubChem CID	118460066
IUPAC Name	2-[4-[[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]carbamoylamino]methyl]phenyl]acetic acid
Molecular Formula	C34H54N4O10
Molecular Weight	678.8
XLogP	3.6
Topological Polar Surface Area	198
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	22
Heavy Atom Count	48
Formal Charge	0
Complexity	1080

SMILES

CC(C)(C)OC(=O)CC[C@@H](C(=O)OC(C)(C)C)NC(=O)N[C@@H](CCCCNC(=O)NCC1=CC=C(C=C1)CC(=O)O)C(=O)OC(C)(C)C

InChI

InChI=1S/C34H54N4O10/c1-32(2,3)46-27(41)18-17-25(29(43)48-34(7,8)9)38-31(45)37-24(28(42)47-33(4,5)6)12-10-11-19-35-30(44)36-21-23-15-13-22(14-16-23)20-26(39)40/h13-16,24-25H,10-12,17-21H2,1-9H3,(H,39,40)(H2,35,36,44)(H2,37,38,45)/t24-,25-/m0/s1

InChIKey

IMNLHBFYVLUOKM-DQEYMECFSA-N

Chemical Structure

2D Structure

CAS: 1610413-97-2

CID: 118460066

Formula: C34H54N4O10

MW: 678.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	678.8
XLogP3	3.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	22
Exact Mass	678.38399393
Monoisotopic Mass	678.38399393
Topological Polar Surface Area	198 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1080
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19167009-01	MFCD28987368

MFCD28987368

Chemical Information

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