2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C36H37ClIN7O5 — CID 90643843

About 2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 90643843) has the molecular formula C36H37ClIN7O5 and a molecular weight of 810.09 g/mol. Its IUPAC name is 2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 90643843
• Molecular Formula: C36H37ClIN7O5
• Molecular Weight: 810.09 g/mol
• Exact Mass: 809.16
• IUPAC Name: 2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
• InChI: InChI=1S/C36H37ClIN7O5/c1-21(46)42-30(17-28-18-40-20-41-28)34(48)44-31(15-22-6-10-26(37)11-7-22)36(50)45-19-25-5-3-2-4-24(25)16-32(45)35(49)43-29(33(39)47)14-23-8-12-27(38)13-9-23/h2-13,18,20,29-32H,14-17,19H2,1H3,(H2,39,47)(H,40,41)(H,42,46)(H,43,49)(H,44,48)/t29-,30-,31+,32?/m0/s1
• InChIKey: HMZWVQZWNCKGKQ-ZCDJCHCMSA-N
• XLogP: 2.61
• TPSA: 179.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	810.09
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 90643843) is 2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O.

What is the InChIKey of 2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is HMZWVQZWNCKGKQ-ZCDJCHCMSA-N. The full InChI is InChI=1S/C36H37ClIN7O5/c1-21(46)42-30(17-28-18-40-20-41-28)34(48)44-31(15-22-6-10-26(37)11-7-22)36(50)45-19-25-5-3-2-4-24(25)16-32(45)35(49)43-29(33(39)47)14-23-8-12-27(38)13-9-23/h2-13,18,20,29-32H,14-17,19H2,1H3,(H2,39,47)(H,40,41)(H,42,46)(H,43,49)(H,44,48)/t29-,30-,31+,32?/m0/s1.

What are the key properties of 2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 810.09 g/mol, XLogP of 2.61, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 90643843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).