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

C36H52Cl2N6O10 — CID 166919797

IUPAC3-[[(2S)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)NC(CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)C(CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C36H52Cl2N6O10/c1-19(2)14-26(33(50)43-28(36(53)54)17-22-10-11-23(37)24(38)15-22)41-34(51)29(18-31(47)48)44(4)35(52)27(16-21-8-6-5-7-9-21)42-32(49)25(40-20(3)45)12-13-30(39)46/h10-11,15,19,21,25-29H,5-9,12-14,16-18H2,1-4H3,(H2,39,46)(H,40,45)(H,41,51)(H,42,49)(H,43,50)(H,47,48)(H,53,54)/t25?,26-,27-,28?,29?/m0/s1
InChIKeyLNMBBNNMBGKDPY-CCCOLZAOSA-N
MW799.75 g/mol
LogP2.16
Rot. Bonds21

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

3-[[(2S)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 166919797) has the molecular formula C36H52Cl2N6O10 and a molecular weight of 799.75 g/mol. Its IUPAC name is 3-[[(2S)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID166919797
Molecular FormulaC36H52Cl2N6O10
Molecular Weight799.75 g/mol
Exact Mass798.31
IUPAC Name3-[[(2S)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)NC(CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)C(CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C36H52Cl2N6O10/c1-19(2)14-26(33(50)43-28(36(53)54)17-22-10-11-23(37)24(38)15-22)41-34(51)29(18-31(47)48)44(4)35(52)27(16-21-8-6-5-7-9-21)42-32(49)25(40-20(3)45)12-13-30(39)46/h10-11,15,19,21,25-29H,5-9,12-14,16-18H2,1-4H3,(H2,39,46)(H,40,45)(H,41,51)(H,42,49)(H,43,50)(H,47,48)(H,53,54)/t25?,26-,27-,28?,29?/m0/s1
InChIKeyLNMBBNNMBGKDPY-CCCOLZAOSA-N
XLogP2.16
TPSA254.40 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.75
LogP ≤ 52.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 3-[[(2S)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[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 3-[[(2S)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[(2S)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 166919797) is 3-[[(2S)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[(2S)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(=O)NC(CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)C(CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-[[(2S)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is LNMBBNNMBGKDPY-CCCOLZAOSA-N. The full InChI is InChI=1S/C36H52Cl2N6O10/c1-19(2)14-26(33(50)43-28(36(53)54)17-22-10-11-23(37)24(38)15-22)41-34(51)29(18-31(47)48)44(4)35(52)27(16-21-8-6-5-7-9-21)42-32(49)25(40-20(3)45)12-13-30(39)46/h10-11,15,19,21,25-29H,5-9,12-14,16-18H2,1-4H3,(H2,39,46)(H,40,45)(H,41,51)(H,42,49)(H,43,50)(H,47,48)(H,53,54)/t25?,26-,27-,28?,29?/m0/s1.
What are the key properties of 3-[[(2S)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
3-[[(2S)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 799.75 g/mol, XLogP of 2.16, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-cyclohexylpropanoyl]-methylamino]-4-[[(2S)-1-[[1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166919797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).