[1-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate

C28H40N2O5 — CID 135739149

About [1-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate

[1-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate (PubChem CID 135739149) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is [1-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [1-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate
• PubChem CID: 135739149
• Molecular Formula: C28H40N2O5
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.29
• IUPAC Name: [1-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate
• SMILES: C=CC[C@@H](CC(=O)N[C@H](C)CO)C(=O)NC1(COC(=O)[C@@H](CC=C)Cc2ccccc2)CCCC1
• InChI: InChI=1S/C28H40N2O5/c1-4-11-23(18-25(32)29-21(3)19-31)26(33)30-28(15-9-10-16-28)20-35-27(34)24(12-5-2)17-22-13-7-6-8-14-22/h4-8,13-14,21,23-24,31H,1-2,9-12,15-20H2,3H3,(H,29,32)(H,30,33)/t21-,23+,24+/m1/s1
• InChIKey: NASFGZCYMRUCPU-NHTMILBNSA-N
• XLogP: 3.47
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	3.47
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 [1-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate?

The IUPAC name of [1-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate (CID 135739149) is [1-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate.

What is the SMILES notation for [1-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate?

The canonical SMILES for [1-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate is C=CC[C@@H](CC(=O)N[C@H](C)CO)C(=O)NC1(COC(=O)[C@@H](CC=C)Cc2ccccc2)CCCC1.

What is the InChIKey of [1-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate?

The InChIKey is NASFGZCYMRUCPU-NHTMILBNSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-4-11-23(18-25(32)29-21(3)19-31)26(33)30-28(15-9-10-16-28)20-35-27(34)24(12-5-2)17-22-13-7-6-8-14-22/h4-8,13-14,21,23-24,31H,1-2,9-12,15-20H2,3H3,(H,29,32)(H,30,33)/t21-,23+,24+/m1/s1.

What are the key properties of [1-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate?

[1-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate has a molecular weight of 484.64 g/mol, XLogP of 3.47, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate is sourced from PubChem (CID 135739149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).