(3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid

C38H53N7O8 — CID 23647445

IUPAC(3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)CC
InChIInChI=1S/C38H53N7O8/c1-5-7-12-29(42-31(46)20-25-15-17-26(18-16-25)41-38(53)43-28-13-9-8-11-24(28)4)36(51)40-27(22-33(48)49)21-32(47)44-34(23(3)6-2)37(52)45-19-10-14-30(45)35(39)50/h8-9,11,13,15-18,23,27,29-30,34H,5-7,10,12,14,19-22H2,1-4H3,(H2,39,50)(H,40,51)(H,42,46)(H,44,47)(H,48,49)(H2,41,43,53)/t23?,27-,29+,30+,34+/m1/s1
InChIKeyXLLMFVRPJDGUQS-BFUUHBBRSA-N
MW735.88 g/mol
LogP3.21
Rot. Bonds19

About (3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid

(3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid (PubChem CID 23647445) has the molecular formula C38H53N7O8 and a molecular weight of 735.88 g/mol. Its IUPAC name is (3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid
PubChem CID23647445
Molecular FormulaC38H53N7O8
Molecular Weight735.88 g/mol
Exact Mass735.40
IUPAC Name(3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)CC
InChIInChI=1S/C38H53N7O8/c1-5-7-12-29(42-31(46)20-25-15-17-26(18-16-25)41-38(53)43-28-13-9-8-11-24(28)4)36(51)40-27(22-33(48)49)21-32(47)44-34(23(3)6-2)37(52)45-19-10-14-30(45)35(39)50/h8-9,11,13,15-18,23,27,29-30,34H,5-7,10,12,14,19-22H2,1-4H3,(H2,39,50)(H,40,51)(H,42,46)(H,44,47)(H,48,49)(H2,41,43,53)/t23?,27-,29+,30+,34+/m1/s1
InChIKeyXLLMFVRPJDGUQS-BFUUHBBRSA-N
XLogP3.21
TPSA229.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.88
LogP ≤ 53.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic 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 (3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid (CID 23647445) is (3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid is CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)CC.
What is the InChIKey of (3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid?
The InChIKey is XLLMFVRPJDGUQS-BFUUHBBRSA-N. The full InChI is InChI=1S/C38H53N7O8/c1-5-7-12-29(42-31(46)20-25-15-17-26(18-16-25)41-38(53)43-28-13-9-8-11-24(28)4)36(51)40-27(22-33(48)49)21-32(47)44-34(23(3)6-2)37(52)45-19-10-14-30(45)35(39)50/h8-9,11,13,15-18,23,27,29-30,34H,5-7,10,12,14,19-22H2,1-4H3,(H2,39,50)(H,40,51)(H,42,46)(H,44,47)(H,48,49)(H2,41,43,53)/t23?,27-,29+,30+,34+/m1/s1.
What are the key properties of (3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid?
(3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 735.88 g/mol, XLogP of 3.21, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 23647445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).