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

C36H37ClN8O7 — CID 90643806

About 2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2R)-1-amino-3-(4-nitrophenyl)-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-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 90643806) has the molecular formula C36H37ClN8O7 and a molecular weight of 729.19 g/mol. Its IUPAC name is 2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2R)-1-amino-3-(4-nitrophenyl)-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-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 90643806
• Molecular Formula: C36H37ClN8O7
• Molecular Weight: 729.19 g/mol
• Exact Mass: 728.25
• IUPAC Name: 2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2R)-1-amino-3-(4-nitrophenyl)-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([N+](=O)[O-])cc1)C(N)=O
• InChI: InChI=1S/C36H37ClN8O7/c1-21(46)41-30(17-27-18-39-20-40-27)34(48)43-31(15-22-6-10-26(37)11-7-22)36(50)44-19-25-5-3-2-4-24(25)16-32(44)35(49)42-29(33(38)47)14-23-8-12-28(13-9-23)45(51)52/h2-13,18,20,29-32H,14-17,19H2,1H3,(H2,38,47)(H,39,40)(H,41,46)(H,42,49)(H,43,48)/t29-,30+,31-,32?/m1/s1
• InChIKey: YWGVRYQGDWGUEQ-NUMJAJDCSA-N
• XLogP: 1.91
• TPSA: 222.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.19
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(2R)-1-amino-3-(4-nitrophenyl)-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-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 90643806) is 2-[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]-N-[(2R)-1-amino-3-(4-nitrophenyl)-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-[(2R)-1-amino-3-(4-nitrophenyl)-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-[(2R)-1-amino-3-(4-nitrophenyl)-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([N+](=O)[O-])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-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is YWGVRYQGDWGUEQ-NUMJAJDCSA-N. The full InChI is InChI=1S/C36H37ClN8O7/c1-21(46)41-30(17-27-18-39-20-40-27)34(48)43-31(15-22-6-10-26(37)11-7-22)36(50)44-19-25-5-3-2-4-24(25)16-32(44)35(49)42-29(33(38)47)14-23-8-12-28(13-9-23)45(51)52/h2-13,18,20,29-32H,14-17,19H2,1H3,(H2,38,47)(H,39,40)(H,41,46)(H,42,49)(H,43,48)/t29-,30+,31-,32?/m1/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-[(2R)-1-amino-3-(4-nitrophenyl)-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-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 729.19 g/mol, XLogP of 1.91, 14 rotatable bonds, 5 hydrogen bond donors, and 8 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-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 90643806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).