[(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate

C35H45N3O7S — CID 122408643

About [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate

[(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 122408643) has the molecular formula C35H45N3O7S and a molecular weight of 651.83 g/mol. Its IUPAC name is [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

• Compound Name: [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
• PubChem CID: 122408643
• Molecular Formula: C35H45N3O7S
• Molecular Weight: 651.83 g/mol
• Exact Mass: 651.30
• IUPAC Name: [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
• SMILES: C=CCC(CC(=O)N1CCC[C@H]1CO)C(=O)N[C@H](COC(=O)[C@@H](CC=C)NC(=O)OCc1ccccc1)CSCc1ccccc1
• InChI: InChI=1S/C35H45N3O7S/c1-3-12-28(20-32(40)38-19-11-18-30(38)21-39)33(41)36-29(25-46-24-27-16-9-6-10-17-27)23-44-34(42)31(13-4-2)37-35(43)45-22-26-14-7-5-8-15-26/h3-10,14-17,28-31,39H,1-2,11-13,18-25H2,(H,36,41)(H,37,43)/t28?,29-,30+,31-/m1/s1
• InChIKey: WPZBCTIXYIGEGB-XJMDHDFLSA-N
• XLogP: 4.38
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.83
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?

The IUPAC name of [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 122408643) is [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

What is the SMILES notation for [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?

The canonical SMILES for [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CCC(CC(=O)N1CCC[C@H]1CO)C(=O)N[C@H](COC(=O)[C@@H](CC=C)NC(=O)OCc1ccccc1)CSCc1ccccc1.

What is the InChIKey of [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?

The InChIKey is WPZBCTIXYIGEGB-XJMDHDFLSA-N. The full InChI is InChI=1S/C35H45N3O7S/c1-3-12-28(20-32(40)38-19-11-18-30(38)21-39)33(41)36-29(25-46-24-27-16-9-6-10-17-27)23-44-34(42)31(13-4-2)37-35(43)45-22-26-14-7-5-8-15-26/h3-10,14-17,28-31,39H,1-2,11-13,18-25H2,(H,36,41)(H,37,43)/t28?,29-,30+,31-/m1/s1.

What are the key properties of [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?

[(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 651.83 g/mol, XLogP of 4.38, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-benzylsulfanyl-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 122408643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).