(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

C27H36N4O5S — CID 10697484

IUPAC(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H36N4O5S/c1-18(2)16-22(25(33)30-23(26(34)35)17-19-10-6-4-7-11-19)29-24(32)21(14-15-37-3)31-27(36)28-20-12-8-5-9-13-20/h4-13,18,21-23H,14-17H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)(H2,28,31,36)/t21-,22-,23-/m0/s1
InChIKeyDNRDODDEPJXJAX-VABKMULXSA-N
MW528.68 g/mol
LogP3.27
Rot. Bonds14

About (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10697484) has the molecular formula C27H36N4O5S and a molecular weight of 528.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
PubChem CID10697484
Molecular FormulaC27H36N4O5S
Molecular Weight528.68 g/mol
Exact Mass528.24
IUPAC Name(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H36N4O5S/c1-18(2)16-22(25(33)30-23(26(34)35)17-19-10-6-4-7-11-19)29-24(32)21(14-15-37-3)31-27(36)28-20-12-8-5-9-13-20/h4-13,18,21-23H,14-17H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)(H2,28,31,36)/t21-,22-,23-/m0/s1
InChIKeyDNRDODDEPJXJAX-VABKMULXSA-N
XLogP3.27
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic 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 (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (CID 10697484) is (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is CSCC[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is DNRDODDEPJXJAX-VABKMULXSA-N. The full InChI is InChI=1S/C27H36N4O5S/c1-18(2)16-22(25(33)30-23(26(34)35)17-19-10-6-4-7-11-19)29-24(32)21(14-15-37-3)31-27(36)28-20-12-8-5-9-13-20/h4-13,18,21-23H,14-17H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)(H2,28,31,36)/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 528.68 g/mol, XLogP of 3.27, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10697484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).