2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C34H38N4O5 — CID 158660782

About 2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 158660782) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is 2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 158660782
• Molecular Formula: C34H38N4O5
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.28
• IUPAC Name: 2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C34H38N4O5/c1-3-22(2)32(39)36-30(19-23-15-17-27(18-16-23)38(42)43)34(41)37-21-26-11-5-4-10-25(26)20-31(37)33(40)35-29-14-8-12-24-9-6-7-13-28(24)29/h4-7,9-11,13,15-18,22,29-31H,3,8,12,14,19-21H2,1-2H3,(H,35,40)(H,36,39)/t22-,29-,30+,31?/m1/s1
• InChIKey: ICSQKOSULDCIBV-FRFGLRHYSA-N
• XLogP: 4.82
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 158660782) is 2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC[C@@H](C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of 2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is ICSQKOSULDCIBV-FRFGLRHYSA-N. The full InChI is InChI=1S/C34H38N4O5/c1-3-22(2)32(39)36-30(19-23-15-17-27(18-16-23)38(42)43)34(41)37-21-26-11-5-4-10-25(26)20-31(37)33(40)35-29-14-8-12-24-9-6-7-13-28(24)29/h4-7,9-11,13,15-18,22,29-31H,3,8,12,14,19-21H2,1-2H3,(H,35,40)(H,36,39)/t22-,29-,30+,31?/m1/s1.

What are the key properties of 2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 582.70 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 158660782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).