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

C38H43N3O7 — CID 6607441

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

[(1S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 6607441) has the molecular formula C38H43N3O7 and a molecular weight of 653.78 g/mol. Its IUPAC name is [(1S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

• Compound Name: [(1S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
• PubChem CID: 6607441
• Molecular Formula: C38H43N3O7
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.31
• IUPAC Name: [(1S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
• SMILES: C=CCC(CC(=O)N1Cc2ccccc2C[C@H]1CO)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)NC(=O)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H43N3O7/c1-3-13-30(22-35(43)41-24-31-20-12-11-19-29(31)21-32(41)25-42)36(44)39-23-34(28-17-9-6-10-18-28)48-37(45)33(14-4-2)40-38(46)47-26-27-15-7-5-8-16-27/h3-12,15-20,30,32-34,42H,1-2,13-14,21-26H2,(H,39,44)(H,40,46)/t30?,32-,33+,34+/m0/s1
• InChIKey: OKZIFQVBZKUNGO-GHWOGGRUSA-N
• XLogP: 4.79
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
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 [(1S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?

The IUPAC name of [(1S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 6607441) is [(1S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

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

The canonical SMILES for [(1S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CCC(CC(=O)N1Cc2ccccc2C[C@H]1CO)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)NC(=O)OCc1ccccc1)c1ccccc1.

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

The InChIKey is OKZIFQVBZKUNGO-GHWOGGRUSA-N. The full InChI is InChI=1S/C38H43N3O7/c1-3-13-30(22-35(43)41-24-31-20-12-11-19-29(31)21-32(41)25-42)36(44)39-23-34(28-17-9-6-10-18-28)48-37(45)33(14-4-2)40-38(46)47-26-27-15-7-5-8-16-27/h3-12,15-20,30,32-34,42H,1-2,13-14,21-26H2,(H,39,44)(H,40,46)/t30?,32-,33+,34+/m0/s1.

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

[(1S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 653.78 g/mol, XLogP of 4.79, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 6607441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).