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

C29H50N4O7S — CID 11319368

IUPAC(2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-methylidenecyclopentanecarbonyl]amino]propanoic acid
SMILESC=C1C[C@@H]([C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@H](C(=O)N[C@@H](C)C(=O)O)C1
InChIInChI=1S/C29H50N4O7S/c1-15(2)11-23(25(35)20-13-17(5)14-21(20)26(36)30-18(6)29(39)40)33-27(37)22(9-10-41-8)32-28(38)24(12-16(3)4)31-19(7)34/h15-16,18,20-25,35H,5,9-14H2,1-4,6-8H3,(H,30,36)(H,31,34)(H,32,38)(H,33,37)(H,39,40)/t18-,20+,21+,22-,23-,24-,25-/m0/s1
InChIKeyKLXFKINZDOQFLH-ZJVUHNRSSA-N
MW598.81 g/mol
LogP1.84
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]-4-methylidenecyclopentanecarbonyl]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]-4-methylidenecyclopentanecarbonyl]amino]propanoic acid (PubChem CID 11319368) has the molecular formula C29H50N4O7S and a molecular weight of 598.81 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]-4-methylidenecyclopentanecarbonyl]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]-4-methylidenecyclopentanecarbonyl]amino]propanoic acid
PubChem CID11319368
Molecular FormulaC29H50N4O7S
Molecular Weight598.81 g/mol
Exact Mass598.34
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]-4-methylidenecyclopentanecarbonyl]amino]propanoic acid
SMILESC=C1C[C@@H]([C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@H](C(=O)N[C@@H](C)C(=O)O)C1
InChIInChI=1S/C29H50N4O7S/c1-15(2)11-23(25(35)20-13-17(5)14-21(20)26(36)30-18(6)29(39)40)33-27(37)22(9-10-41-8)32-28(38)24(12-16(3)4)31-19(7)34/h15-16,18,20-25,35H,5,9-14H2,1-4,6-8H3,(H,30,36)(H,31,34)(H,32,38)(H,33,37)(H,39,40)/t18-,20+,21+,22-,23-,24-,25-/m0/s1
InChIKeyKLXFKINZDOQFLH-ZJVUHNRSSA-N
XLogP1.84
TPSA173.93 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.81
LogP ≤ 51.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-methylidenecyclopentanecarbonyl]amino]propanoic acid with MolForge

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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]-4-methylidenecyclopentanecarbonyl]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]-4-methylidenecyclopentanecarbonyl]amino]propanoic acid (CID 11319368) is (2S)-2-[[(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-4-methylidenecyclopentanecarbonyl]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]-4-methylidenecyclopentanecarbonyl]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]-4-methylidenecyclopentanecarbonyl]amino]propanoic acid is C=C1C[C@@H]([C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@H](C(=O)N[C@@H](C)C(=O)O)C1.
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]-4-methylidenecyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is KLXFKINZDOQFLH-ZJVUHNRSSA-N. The full InChI is InChI=1S/C29H50N4O7S/c1-15(2)11-23(25(35)20-13-17(5)14-21(20)26(36)30-18(6)29(39)40)33-27(37)22(9-10-41-8)32-28(38)24(12-16(3)4)31-19(7)34/h15-16,18,20-25,35H,5,9-14H2,1-4,6-8H3,(H,30,36)(H,31,34)(H,32,38)(H,33,37)(H,39,40)/t18-,20+,21+,22-,23-,24-,25-/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]-4-methylidenecyclopentanecarbonyl]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]-4-methylidenecyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 598.81 g/mol, XLogP of 1.84, 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]-4-methylidenecyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 11319368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).