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

C32H47ClN6O10 — CID 53363101

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(2-chlorophenyl)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](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C32H47ClN6O10/c1-16(2)12-22(36-28(44)21(35-18(5)40)10-11-26(34)41)29(45)38-24(15-27(42)43)31(47)37-23(13-17(3)4)30(46)39-25(32(48)49)14-19-8-6-7-9-20(19)33/h6-9,16-17,21-25H,10-15H2,1-5H3,(H2,34,41)(H,35,40)(H,36,44)(H,37,47)(H,38,45)(H,39,46)(H,42,43)(H,48,49)/t21-,22-,23-,24-,25-/m0/s1
InChIKeyQYAWLQNHYLNVNT-KEOOTSPTSA-N
MW711.21 g/mol
LogP0.24
Rot. Bonds21

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

(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 53363101) has the molecular formula C32H47ClN6O10 and a molecular weight of 711.21 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(2-chlorophenyl)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]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID53363101
Molecular FormulaC32H47ClN6O10
Molecular Weight711.21 g/mol
Exact Mass710.30
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(2-chlorophenyl)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](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C32H47ClN6O10/c1-16(2)12-22(36-28(44)21(35-18(5)40)10-11-26(34)41)29(45)38-24(15-27(42)43)31(47)37-23(13-17(3)4)30(46)39-25(32(48)49)14-19-8-6-7-9-20(19)33/h6-9,16-17,21-25H,10-15H2,1-5H3,(H2,34,41)(H,35,40)(H,36,44)(H,37,47)(H,38,45)(H,39,46)(H,42,43)(H,48,49)/t21-,22-,23-,24-,25-/m0/s1
InChIKeyQYAWLQNHYLNVNT-KEOOTSPTSA-N
XLogP0.24
TPSA263.19 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.21
LogP ≤ 50.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

OM00-3
CID 447068
Thymoctonan
CID 9897695
Ac-Gln-Cha-Asp-Leu-Phe-OH
CID 53363420
Ac-Gln-Cha-Asp-Leu-Phe(3,4-diCl)-OH
CID 53363509
Ac-Gln-Leu-Asp-Leu-Phe-OH
CID 54751673
Ac-N(Me)Arg-Gln-Cha-N(Me)Asp-Leu-Phe(3,4-diCl)-OH
CID 162368836
Ac-Gln-Cha-N(Me)Asp-Leu-Phe-OH
CID 162368839
Ac-Gln-Cha-N(Me)Asp-Leu-Phe(3,4-diCl)-OH
CID 162368840
Ac-Arg-Gln-Cha-N(Me)Asp-Leu-Phe(3,4-diCl)-OH
CID 162368835
(S)-3-[(S)-2-((R)-2-Amino-propionylamino)-3-phenyl-propionylamino]-N-{(S)-1-[(S)-1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-succinamic acid
CID 44294260
4-[2-(5-{2-[2-(2-Amino-4-carboxy-butyrylamino)-4-methyl-pentanoylamino]-3-carboxy-propionylamino}-4-hydroxy-2,7-dimethyl-octanoylamino)-3-methyl-butyrylamino]-4-(1-carboxy-2-phenyl-ethylcarbamoyl)-butyric acid
CID 44305509
H-Glu-Leu-Asp-Leu-Ala-Val-Glu-Phe-OH
CID 73354727

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(2-chlorophenyl)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]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 53363101) is (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(2-chlorophenyl)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]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(2-chlorophenyl)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]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(2-chlorophenyl)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](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1Cl)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is QYAWLQNHYLNVNT-KEOOTSPTSA-N. The full InChI is InChI=1S/C32H47ClN6O10/c1-16(2)12-22(36-28(44)21(35-18(5)40)10-11-26(34)41)29(45)38-24(15-27(42)43)31(47)37-23(13-17(3)4)30(46)39-25(32(48)49)14-19-8-6-7-9-20(19)33/h6-9,16-17,21-25H,10-15H2,1-5H3,(H2,34,41)(H,35,40)(H,36,44)(H,37,47)(H,38,45)(H,39,46)(H,42,43)(H,48,49)/t21-,22-,23-,24-,25-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 711.21 g/mol, XLogP of 0.24, 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]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53363101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).