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

C29H41N3O7 — CID 135739152

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

[1-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 135739152) has the molecular formula C29H41N3O7 and a molecular weight of 543.66 g/mol. Its IUPAC name is [1-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

• Compound Name: [1-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
• PubChem CID: 135739152
• Molecular Formula: C29H41N3O7
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.29
• IUPAC Name: [1-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
• SMILES: C=CC[C@@H](CC(=O)N[C@@H](C)CO)C(=O)NC1(COC(=O)[C@@H](CC=C)NC(=O)OCc2ccccc2)CCCC1
• InChI: InChI=1S/C29H41N3O7/c1-4-11-23(17-25(34)30-21(3)18-33)26(35)32-29(15-9-10-16-29)20-39-27(36)24(12-5-2)31-28(37)38-19-22-13-7-6-8-14-22/h4-8,13-14,21,23-24,33H,1-2,9-12,15-20H2,3H3,(H,30,34)(H,31,37)(H,32,35)/t21-,23-,24+/m0/s1
• InChIKey: NJLFFTUWMHUWPH-OEMFJLHTSA-N
• XLogP: 2.91
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [1-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 135739152) is [1-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

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

The canonical SMILES for [1-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CC[C@@H](CC(=O)N[C@@H](C)CO)C(=O)NC1(COC(=O)[C@@H](CC=C)NC(=O)OCc2ccccc2)CCCC1.

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

The InChIKey is NJLFFTUWMHUWPH-OEMFJLHTSA-N. The full InChI is InChI=1S/C29H41N3O7/c1-4-11-23(17-25(34)30-21(3)18-33)26(35)32-29(15-9-10-16-29)20-39-27(36)24(12-5-2)31-28(37)38-19-22-13-7-6-8-14-22/h4-8,13-14,21,23-24,33H,1-2,9-12,15-20H2,3H3,(H,30,34)(H,31,37)(H,32,35)/t21-,23-,24+/m0/s1.

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

[1-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 543.66 g/mol, XLogP of 2.91, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 135739152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).