(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C41H57N7O11 — CID 166635917

IUPAC(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C41H57N7O11/c1-24(2)20-30(37(53)47-33(40(56)57)22-26-12-8-5-9-13-26)44-39(55)32(23-35(50)51)46-38(54)31(21-25-10-6-4-7-11-25)45-36(52)29(18-19-34(42)49)48-41(58)43-27-14-16-28(59-3)17-15-27/h5,8-9,12-17,24-25,29-33H,4,6-7,10-11,18-23H2,1-3H3,(H2,42,49)(H,44,55)(H,45,52)(H,46,54)(H,47,53)(H,50,51)(H,56,57)(H2,43,48,58)/t29-,30-,31-,32-,33-/m0/s1
InChIKeyPYWQBXXOIPNWLI-ZTTXAYQISA-N
MW823.95 g/mol
LogP2.21
Rot. Bonds23

About (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 166635917) has the molecular formula C41H57N7O11 and a molecular weight of 823.95 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID166635917
Molecular FormulaC41H57N7O11
Molecular Weight823.95 g/mol
Exact Mass823.41
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C41H57N7O11/c1-24(2)20-30(37(53)47-33(40(56)57)22-26-12-8-5-9-13-26)44-39(55)32(23-35(50)51)46-38(54)31(21-25-10-6-4-7-11-25)45-36(52)29(18-19-34(42)49)48-41(58)43-27-14-16-28(59-3)17-15-27/h5,8-9,12-17,24-25,29-33H,4,6-7,10-11,18-23H2,1-3H3,(H2,42,49)(H,44,55)(H,45,52)(H,46,54)(H,47,53)(H,50,51)(H,56,57)(H2,43,48,58)/t29-,30-,31-,32-,33-/m0/s1
InChIKeyPYWQBXXOIPNWLI-ZTTXAYQISA-N
XLogP2.21
TPSA284.45 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.95
LogP ≤ 52.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]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-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 166635917) is (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]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-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is COc1ccc(NC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is PYWQBXXOIPNWLI-ZTTXAYQISA-N. The full InChI is InChI=1S/C41H57N7O11/c1-24(2)20-30(37(53)47-33(40(56)57)22-26-12-8-5-9-13-26)44-39(55)32(23-35(50)51)46-38(54)31(21-25-10-6-4-7-11-25)45-36(52)29(18-19-34(42)49)48-41(58)43-27-14-16-28(59-3)17-15-27/h5,8-9,12-17,24-25,29-33H,4,6-7,10-11,18-23H2,1-3H3,(H2,42,49)(H,44,55)(H,45,52)(H,46,54)(H,47,53)(H,50,51)(H,56,57)(H2,43,48,58)/t29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 823.95 g/mol, XLogP of 2.21, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166635917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).