[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate

C31H46N2O5 — CID 135739035

About [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate

[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate (PubChem CID 135739035) has the molecular formula C31H46N2O5 and a molecular weight of 526.72 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate
• PubChem CID: 135739035
• Molecular Formula: C31H46N2O5
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.34
• IUPAC Name: [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate
• SMILES: C=CC[C@@H](CC(=O)NC1(CO)CCCC1)C(=O)N[C@H](COC(=O)[C@H](CC=C)Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C31H46N2O5/c1-6-13-24(20-27(35)33-31(22-34)17-11-12-18-31)28(36)32-26(30(3,4)5)21-38-29(37)25(14-7-2)19-23-15-9-8-10-16-23/h6-10,15-16,24-26,34H,1-2,11-14,17-22H2,3-5H3,(H,32,36)(H,33,35)/t24-,25+,26+/m0/s1
• InChIKey: WZCFZQFPMQFNBB-JIMJEQGWSA-N
• XLogP: 4.50
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate?

The IUPAC name of [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate (CID 135739035) is [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate.

What is the SMILES notation for [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate?

The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate is C=CC[C@@H](CC(=O)NC1(CO)CCCC1)C(=O)N[C@H](COC(=O)[C@H](CC=C)Cc1ccccc1)C(C)(C)C.

What is the InChIKey of [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate?

The InChIKey is WZCFZQFPMQFNBB-JIMJEQGWSA-N. The full InChI is InChI=1S/C31H46N2O5/c1-6-13-24(20-27(35)33-31(22-34)17-11-12-18-31)28(36)32-26(30(3,4)5)21-38-29(37)25(14-7-2)19-23-15-9-8-10-16-23/h6-10,15-16,24-26,34H,1-2,11-14,17-22H2,3-5H3,(H,32,36)(H,33,35)/t24-,25+,26+/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate?

[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate has a molecular weight of 526.72 g/mol, XLogP of 4.50, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 135739035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).