[(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-benzylpent-4-enoate

C38H50N2O5 — CID 6606447

About [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-benzylpent-4-enoate

[(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-benzylpent-4-enoate (PubChem CID 6606447) has the molecular formula C38H50N2O5 and a molecular weight of 614.83 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-benzylpent-4-enoate
• PubChem CID: 6606447
• Molecular Formula: C38H50N2O5
• Molecular Weight: 614.83 g/mol
• Exact Mass: 614.37
• IUPAC Name: [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-benzylpent-4-enoate
• SMILES: C=CCC(CC(=O)N1Cc2ccccc2C[C@H]1CO)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccccc1)CC1CCCCC1
• InChI: InChI=1S/C38H50N2O5/c1-3-13-31(24-36(42)40-25-33-20-12-11-19-30(33)23-35(40)26-41)37(43)39-34(22-29-17-9-6-10-18-29)27-45-38(44)32(14-4-2)21-28-15-7-5-8-16-28/h3-5,7-8,11-12,15-16,19-20,29,31-32,34-35,41H,1-2,6,9-10,13-14,17-18,21-27H2,(H,39,43)/t31?,32-,34-,35-/m0/s1
• InChIKey: NETUVZGESQHHPP-WTAXSVPBSA-N
• XLogP: 5.95
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.83
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
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)-3-cyclohexyl-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-benzylpent-4-enoate?

The IUPAC name of [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-benzylpent-4-enoate (CID 6606447) is [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-benzylpent-4-enoate.

What is the SMILES notation for [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-benzylpent-4-enoate?

The canonical SMILES for [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-benzylpent-4-enoate is C=CCC(CC(=O)N1Cc2ccccc2C[C@H]1CO)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccccc1)CC1CCCCC1.

What is the InChIKey of [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-benzylpent-4-enoate?

The InChIKey is NETUVZGESQHHPP-WTAXSVPBSA-N. The full InChI is InChI=1S/C38H50N2O5/c1-3-13-31(24-36(42)40-25-33-20-12-11-19-30(33)23-35(40)26-41)37(43)39-34(22-29-17-9-6-10-18-29)27-45-38(44)32(14-4-2)21-28-15-7-5-8-16-28/h3-5,7-8,11-12,15-16,19-20,29,31-32,34-35,41H,1-2,6,9-10,13-14,17-18,21-27H2,(H,39,43)/t31?,32-,34-,35-/m0/s1.

What are the key properties of [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-benzylpent-4-enoate?

[(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-benzylpent-4-enoate has a molecular weight of 614.83 g/mol, XLogP of 5.95, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-cyclohexyl-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-benzylpent-4-enoate is sourced from PubChem (CID 6606447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).