C5a Inhibitory Sequence

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CAS Number

133214-60-5

MDL Number

MFCD00171434

Smiles

C[C@@H] (C (=O) N[C@@H] (CC1CCCCC1) C (=O) N[C@@H] (CC2CCCCC2) C (=O) N[C@@H] (CC (C) C) C (=O) N[C@H] (C) C (=O) N[C@@H] (CCCN=C (N) N) C (=O) O) NC (=O) [C@H] (CCCCN) NC (=O) [C@H] (CC3=CC=CC=C3) N

Molecular Formula

C51H86N12O9

Molecular Weight

1,011.3 g/mol

Controlled

Chemical Information

C5a Inhibitory Sequence

CAS Number	133214-60-5
PubChem CID	102602415
IUPAC Name	(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular Formula	C51H86N12O9
Molecular Weight	1011.3
XLogP	2.2
Topological Polar Surface Area	357
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	31
Heavy Atom Count	72
Formal Charge	0
Complexity	1760

SMILES

C[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)N

InChI

InChI=1S/C51H86N12O9/c1-31(2)27-40(47(68)58-32(3)43(64)60-39(50(71)72)24-16-26-56-51(54)55)62-49(70)42(30-36-21-12-7-13-22-36)63-48(69)41(29-35-19-10-6-11-20-35)61-44(65)33(4)57-46(67)38(23-14-15-25-52)59-45(66)37(53)28-34-17-8-5-9-18-34/h5,8-9,17-18,31-33,35-42H,6-7,10-16,19-30,52-53H2,1-4H3,(H,57,67)(H,58,68)(H,59,66)(H,60,64)(H,61,65)(H,62,70)(H,63,69)(H,71,72)(H4,54,55,56)/t32-,33+,37+,38+,39+,40+,41+,42+/m1/s1

InChIKey

XKNJKFNVOQXGSP-NJVWAKBPSA-N

Chemical Structure

2D Structure

CAS: 133214-60-5

CID: 102602415

Formula: C51H86N12O9

MW: 1011.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1011.3
XLogP3	2.2
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	31
Exact Mass	1010.66407237
Monoisotopic Mass	1010.66407237
Topological Polar Surface Area	357 Å²
Heavy Atom Count	72
Formal Charge	0
Complexity	1760
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
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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H-8135.0025	C5a Inhibitory Sequence
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T34601-01	Sekdel sequence
P19673	PUC57-Sequence
P10542	PCMV5-Sequence
C2571-21E	PSTAIR (PSTAIR Sequence, EGVPSTAIREISLLKE, EGVPSTAIREISLLKE Sequence, PSTAIRE)
MBS607521-01	Antiplasmin, Inhibitory
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15-1001-14	Sequence Callout & Comparison
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C5a Inhibitory Sequence

Chemical Information

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