(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C33H48Cl2N6O10 — CID 53363191

IUPAC(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(=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](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C33H48Cl2N6O10/c1-6-27(43)37-21(9-10-26(36)42)29(46)38-22(11-16(2)3)30(47)40-24(15-28(44)45)32(49)39-23(12-17(4)5)31(48)41-25(33(50)51)14-18-7-8-19(34)20(35)13-18/h7-8,13,16-17,21-25H,6,9-12,14-15H2,1-5H3,(H2,36,42)(H,37,43)(H,38,46)(H,39,49)(H,40,47)(H,41,48)(H,44,45)(H,50,51)/t21-,22-,23-,24-,25-/m0/s1
InChIKeyHUJGYVQXEKTFRE-KEOOTSPTSA-N
MW759.68 g/mol
LogP1.29
Rot. Bonds22

About (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]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)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]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 53363191) has the molecular formula C33H48Cl2N6O10 and a molecular weight of 759.68 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]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)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID53363191
Molecular FormulaC33H48Cl2N6O10
Molecular Weight759.68 g/mol
Exact Mass758.28
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(=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](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C33H48Cl2N6O10/c1-6-27(43)37-21(9-10-26(36)42)29(46)38-22(11-16(2)3)30(47)40-24(15-28(44)45)32(49)39-23(12-17(4)5)31(48)41-25(33(50)51)14-18-7-8-19(34)20(35)13-18/h7-8,13,16-17,21-25H,6,9-12,14-15H2,1-5H3,(H2,36,42)(H,37,43)(H,38,46)(H,39,49)(H,40,47)(H,41,48)(H,44,45)(H,50,51)/t21-,22-,23-,24-,25-/m0/s1
InChIKeyHUJGYVQXEKTFRE-KEOOTSPTSA-N
XLogP1.29
TPSA263.19 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.68
LogP ≤ 51.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]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)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]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)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 53363191) is (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]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)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]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)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CCC(=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](Cc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]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 HUJGYVQXEKTFRE-KEOOTSPTSA-N. The full InChI is InChI=1S/C33H48Cl2N6O10/c1-6-27(43)37-21(9-10-26(36)42)29(46)38-22(11-16(2)3)30(47)40-24(15-28(44)45)32(49)39-23(12-17(4)5)31(48)41-25(33(50)51)14-18-7-8-19(34)20(35)13-18/h7-8,13,16-17,21-25H,6,9-12,14-15H2,1-5H3,(H2,36,42)(H,37,43)(H,38,46)(H,39,49)(H,40,47)(H,41,48)(H,44,45)(H,50,51)/t21-,22-,23-,24-,25-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]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)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]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 759.68 g/mol, XLogP of 1.29, 22 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)-5-amino-5-oxo-2-(propanoylamino)pentanoyl]amino]-4-methylpentanoyl]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 53363191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).