(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic acid

C28H50N4O7S — CID 11284734

IUPAC(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C28H50N4O7S/c1-15(2)13-22(24(34)19-9-8-10-20(19)25(35)29-17(5)28(38)39)32-26(36)21(11-12-40-7)31-27(37)23(14-16(3)4)30-18(6)33/h15-17,19-24,34H,8-14H2,1-7H3,(H,29,35)(H,30,33)(H,31,37)(H,32,36)(H,38,39)/t17-,19+,20+,21-,22-,23-,24-/m0/s1
InChIKeyRNDOBIYDOQJUSG-NIEJSUMHSA-N
MW586.80 g/mol
LogP1.67
Rot. Bonds17

About (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic acid

(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 11284734) has the molecular formula C28H50N4O7S and a molecular weight of 586.80 g/mol. Its IUPAC name is (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic acid
PubChem CID11284734
Molecular FormulaC28H50N4O7S
Molecular Weight586.80 g/mol
Exact Mass586.34
IUPAC Name(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C28H50N4O7S/c1-15(2)13-22(24(34)19-9-8-10-20(19)25(35)29-17(5)28(38)39)32-26(36)21(11-12-40-7)31-27(37)23(14-16(3)4)30-18(6)33/h15-17,19-24,34H,8-14H2,1-7H3,(H,29,35)(H,30,33)(H,31,37)(H,32,36)(H,38,39)/t17-,19+,20+,21-,22-,23-,24-/m0/s1
InChIKeyRNDOBIYDOQJUSG-NIEJSUMHSA-N
XLogP1.67
TPSA173.93 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 51.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic 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-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic acid (CID 11284734) is (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic acid is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is RNDOBIYDOQJUSG-NIEJSUMHSA-N. The full InChI is InChI=1S/C28H50N4O7S/c1-15(2)13-22(24(34)19-9-8-10-20(19)25(35)29-17(5)28(38)39)32-26(36)21(11-12-40-7)31-27(37)23(14-16(3)4)30-18(6)33/h15-17,19-24,34H,8-14H2,1-7H3,(H,29,35)(H,30,33)(H,31,37)(H,32,36)(H,38,39)/t17-,19+,20+,21-,22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic acid?
(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 586.80 g/mol, XLogP of 1.67, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 11284734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).