(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C35H50Cl2N6O10 — CID 53363509

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C35H50Cl2N6O10/c1-18(2)13-25(32(49)43-28(35(52)53)16-21-9-10-22(36)23(37)14-21)40-34(51)27(17-30(46)47)42-33(50)26(15-20-7-5-4-6-8-20)41-31(48)24(39-19(3)44)11-12-29(38)45/h9-10,14,18,20,24-28H,4-8,11-13,15-17H2,1-3H3,(H2,38,45)(H,39,44)(H,40,51)(H,41,48)(H,42,50)(H,43,49)(H,46,47)(H,52,53)/t24-,25-,26-,27-,28-/m0/s1
InChIKeyYLRVTSLLDHNFFK-XLIKFSOKSA-N
MW785.72 g/mol
LogP1.82
Rot. Bonds21

About (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 53363509) has the molecular formula C35H50Cl2N6O10 and a molecular weight of 785.72 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID53363509
Molecular FormulaC35H50Cl2N6O10
Molecular Weight785.72 g/mol
Exact Mass784.30
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C35H50Cl2N6O10/c1-18(2)13-25(32(49)43-28(35(52)53)16-21-9-10-22(36)23(37)14-21)40-34(51)27(17-30(46)47)42-33(50)26(15-20-7-5-4-6-8-20)41-31(48)24(39-19(3)44)11-12-29(38)45/h9-10,14,18,20,24-28H,4-8,11-13,15-17H2,1-3H3,(H2,38,45)(H,39,44)(H,40,51)(H,41,48)(H,42,50)(H,43,49)(H,46,47)(H,52,53)/t24-,25-,26-,27-,28-/m0/s1
InChIKeyYLRVTSLLDHNFFK-XLIKFSOKSA-N
XLogP1.82
TPSA263.19 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.72
LogP ≤ 51.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 53363509) is (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is YLRVTSLLDHNFFK-XLIKFSOKSA-N. The full InChI is InChI=1S/C35H50Cl2N6O10/c1-18(2)13-25(32(49)43-28(35(52)53)16-21-9-10-22(36)23(37)14-21)40-34(51)27(17-30(46)47)42-33(50)26(15-20-7-5-4-6-8-20)41-31(48)24(39-19(3)44)11-12-29(38)45/h9-10,14,18,20,24-28H,4-8,11-13,15-17H2,1-3H3,(H2,38,45)(H,39,44)(H,40,51)(H,41,48)(H,42,50)(H,43,49)(H,46,47)(H,52,53)/t24-,25-,26-,27-,28-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 785.72 g/mol, XLogP of 1.82, 21 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53363509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).