(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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

C35H52Cl2N6O10 — CID 53363192

IUPAC(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C35H52Cl2N6O10/c1-17(2)12-23(39-29(47)22(10-11-27(38)44)43-34(53)35(5,6)7)30(48)41-25(16-28(45)46)32(50)40-24(13-18(3)4)31(49)42-26(33(51)52)15-19-8-9-20(36)21(37)14-19/h8-9,14,17-18,22-26H,10-13,15-16H2,1-7H3,(H2,38,44)(H,39,47)(H,40,50)(H,41,48)(H,42,49)(H,43,53)(H,45,46)(H,51,52)/t22-,23-,24-,25-,26-/m0/s1
InChIKeyZFTUNUOBXMCZGF-LROMGURASA-N
MW787.74 g/mol
LogP1.92
Rot. Bonds21

About (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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 53363192) has the molecular formula C35H52Cl2N6O10 and a molecular weight of 787.74 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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 CID53363192
Molecular FormulaC35H52Cl2N6O10
Molecular Weight787.74 g/mol
Exact Mass786.31
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C35H52Cl2N6O10/c1-17(2)12-23(39-29(47)22(10-11-27(38)44)43-34(53)35(5,6)7)30(48)41-25(16-28(45)46)32(50)40-24(13-18(3)4)31(49)42-26(33(51)52)15-19-8-9-20(36)21(37)14-19/h8-9,14,17-18,22-26H,10-13,15-16H2,1-7H3,(H2,38,44)(H,39,47)(H,40,50)(H,41,48)(H,42,49)(H,43,53)(H,45,46)(H,51,52)/t22-,23-,24-,25-,26-/m0/s1
InChIKeyZFTUNUOBXMCZGF-LROMGURASA-N
XLogP1.92
TPSA263.19 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.74
LogP ≤ 51.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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 53363192) is (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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 CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(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-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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 ZFTUNUOBXMCZGF-LROMGURASA-N. The full InChI is InChI=1S/C35H52Cl2N6O10/c1-17(2)12-23(39-29(47)22(10-11-27(38)44)43-34(53)35(5,6)7)30(48)41-25(16-28(45)46)32(50)40-24(13-18(3)4)31(49)42-26(33(51)52)15-19-8-9-20(36)21(37)14-19/h8-9,14,17-18,22-26H,10-13,15-16H2,1-7H3,(H2,38,44)(H,39,47)(H,40,50)(H,41,48)(H,42,49)(H,43,53)(H,45,46)(H,51,52)/t22-,23-,24-,25-,26-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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 787.74 g/mol, XLogP of 1.92, 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)-5-amino-2-(2,2-dimethylpropanoylamino)-5-oxopentanoyl]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 53363192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).