(2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C28H36N2O6 — CID 89159158

About (2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 89159158) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• PubChem CID: 89159158
• Molecular Formula: C28H36N2O6
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.26
• IUPAC Name: (2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• SMILES: CCC(C)(NC(=O)OC(C)(C)C)[C@H](NC(=O)c1ccc(C#CC#CC2CCC(CO)C2)cc1)C(=O)O
• InChI: InChI=1S/C28H36N2O6/c1-6-28(5,30-26(35)36-27(2,3)4)23(25(33)34)29-24(32)22-15-13-19(14-16-22)9-7-8-10-20-11-12-21(17-20)18-31/h13-16,20-21,23,31H,6,11-12,17-18H2,1-5H3,(H,29,32)(H,30,35)(H,33,34)/t20?,21?,23-,28?/m1/s1
• InChIKey: XTVUVODETSZRJL-FPUSCGCMSA-N
• XLogP: 3.33
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The IUPAC name of (2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 89159158) is (2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The canonical SMILES for (2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CCC(C)(NC(=O)OC(C)(C)C)[C@H](NC(=O)c1ccc(C#CC#CC2CCC(CO)C2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The InChIKey is XTVUVODETSZRJL-FPUSCGCMSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-6-28(5,30-26(35)36-27(2,3)4)23(25(33)34)29-24(32)22-15-13-19(14-16-22)9-7-8-10-20-11-12-21(17-20)18-31/h13-16,20-21,23,31H,6,11-12,17-18H2,1-5H3,(H,29,32)(H,30,35)(H,33,34)/t20?,21?,23-,28?/m1/s1.

What are the key properties of (2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

(2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 496.60 g/mol, XLogP of 3.33, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 89159158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).