N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C32H44ClN5O4 — CID 142142352

About N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 142142352) has the molecular formula C32H44ClN5O4 and a molecular weight of 598.19 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 142142352
• Molecular Formula: C32H44ClN5O4
• Molecular Weight: 598.19 g/mol
• Exact Mass: 597.31
• IUPAC Name: N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Cl)nc1
• InChI: InChI=1S/C32H44ClN5O4/c1-32(2,3)37-31(42)26-16-22-11-7-8-12-24(22)19-38(26)20-27(39)25(15-21-9-5-4-6-10-21)36-29(40)18-35-30(41)23-13-14-28(33)34-17-23/h4-6,9-10,13-14,17,22,24-27,39H,7-8,11-12,15-16,18-20H2,1-3H3,(H,35,41)(H,36,40)(H,37,42)
• InChIKey: AJFAHAROSHMDHL-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 123.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.19
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 142142352) is N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Cl)nc1.

What is the InChIKey of N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The InChIKey is AJFAHAROSHMDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN5O4/c1-32(2,3)37-31(42)26-16-22-11-7-8-12-24(22)19-38(26)20-27(39)25(15-21-9-5-4-6-10-21)36-29(40)18-35-30(41)23-13-14-28(33)34-17-23/h4-6,9-10,13-14,17,22,24-27,39H,7-8,11-12,15-16,18-20H2,1-3H3,(H,35,41)(H,36,40)(H,37,42).

What are the key properties of N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 598.19 g/mol, XLogP of 3.35, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 142142352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).