(3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C29H40N4O9 — CID 90869130

About (3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 90869130) has the molecular formula C29H40N4O9 and a molecular weight of 588.66 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
• PubChem CID: 90869130
• Molecular Formula: C29H40N4O9
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.28
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
• SMILES: CCOC(=O)C=C[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H40N4O9/c1-4-41-25(36)11-10-21(15-20-12-13-30-26(20)37)31-27(38)22(14-18(2)3)32-28(39)23(16-24(34)35)33-29(40)42-17-19-8-6-5-7-9-19/h5-11,18,20-23H,4,12-17H2,1-3H3,(H,30,37)(H,31,38)(H,32,39)(H,33,40)(H,34,35)/t20?,21-,22+,23+/m1/s1
• InChIKey: OMAFLQFMUCHGDV-WAPNKYRCSA-N
• XLogP: 1.42
• TPSA: 189.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 90869130) is (3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is CCOC(=O)C=C[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?

The InChIKey is OMAFLQFMUCHGDV-WAPNKYRCSA-N. The full InChI is InChI=1S/C29H40N4O9/c1-4-41-25(36)11-10-21(15-20-12-13-30-26(20)37)31-27(38)22(14-18(2)3)32-28(39)23(16-24(34)35)33-29(40)42-17-19-8-6-5-7-9-19/h5-11,18,20-23H,4,12-17H2,1-3H3,(H,30,37)(H,31,38)(H,32,39)(H,33,40)(H,34,35)/t20?,21-,22+,23+/m1/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 588.66 g/mol, XLogP of 1.42, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 90869130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).