(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C41H58N8O10 — CID 166627772

IUPAC(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]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](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C41H58N8O10/c1-25(2)19-30(38(55)49-33(41(58)59)21-27-13-7-4-8-14-27)46-40(57)32(22-36(52)53)48-39(56)31(20-26-11-5-3-6-12-26)47-37(54)29(16-17-34(42)50)45-35(51)24-43-23-28-15-9-10-18-44-28/h4,7-10,13-15,18,25-26,29-33,43H,3,5-6,11-12,16-17,19-24H2,1-2H3,(H2,42,50)(H,45,51)(H,46,57)(H,47,54)(H,48,56)(H,49,55)(H,52,53)(H,58,59)/t29-,30-,31-,32-,33-/m0/s1
InChIKeyHMFCJATZJZLKKT-ZTTXAYQISA-N
MW822.96 g/mol
LogP0.68
Rot. Bonds25

About (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]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-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]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 166627772) has the molecular formula C41H58N8O10 and a molecular weight of 822.96 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]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-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID166627772
Molecular FormulaC41H58N8O10
Molecular Weight822.96 g/mol
Exact Mass822.43
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]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](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C41H58N8O10/c1-25(2)19-30(38(55)49-33(41(58)59)21-27-13-7-4-8-14-27)46-40(57)32(22-36(52)53)48-39(56)31(20-26-11-5-3-6-12-26)47-37(54)29(16-17-34(42)50)45-35(51)24-43-23-28-15-9-10-18-44-28/h4,7-10,13-15,18,25-26,29-33,43H,3,5-6,11-12,16-17,19-24H2,1-2H3,(H2,42,50)(H,45,51)(H,46,57)(H,47,54)(H,48,56)(H,49,55)(H,52,53)(H,58,59)/t29-,30-,31-,32-,33-/m0/s1
InChIKeyHMFCJATZJZLKKT-ZTTXAYQISA-N
XLogP0.68
TPSA288.11 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.96
LogP ≤ 50.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]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-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 166627772) is (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]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-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]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-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]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](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]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 HMFCJATZJZLKKT-ZTTXAYQISA-N. The full InChI is InChI=1S/C41H58N8O10/c1-25(2)19-30(38(55)49-33(41(58)59)21-27-13-7-4-8-14-27)46-40(57)32(22-36(52)53)48-39(56)31(20-26-11-5-3-6-12-26)47-37(54)29(16-17-34(42)50)45-35(51)24-43-23-28-15-9-10-18-44-28/h4,7-10,13-15,18,25-26,29-33,43H,3,5-6,11-12,16-17,19-24H2,1-2H3,(H2,42,50)(H,45,51)(H,46,57)(H,47,54)(H,48,56)(H,49,55)(H,52,53)(H,58,59)/t29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]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-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]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 822.96 g/mol, XLogP of 0.68, 25 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]pentanoyl]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 166627772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).