(4aS)-N-tert-butyl-2-[3-[2-(2,3-dihydro-1H-imidazole-4-carbonylamino)ethylamino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C30H48N6O3 — CID 142142338

About (4aS)-N-tert-butyl-2-[3-[2-(2,3-dihydro-1H-imidazole-4-carbonylamino)ethylamino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(4aS)-N-tert-butyl-2-[3-[2-(2,3-dihydro-1H-imidazole-4-carbonylamino)ethylamino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 142142338) has the molecular formula C30H48N6O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is (4aS)-N-tert-butyl-2-[3-[2-(2,3-dihydro-1H-imidazole-4-carbonylamino)ethylamino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4aS)-N-tert-butyl-2-[3-[2-(2,3-dihydro-1H-imidazole-4-carbonylamino)ethylamino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 142142338
• Molecular Formula: C30H48N6O3
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.38
• IUPAC Name: (4aS)-N-tert-butyl-2-[3-[2-(2,3-dihydro-1H-imidazole-4-carbonylamino)ethylamino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(C)(C)NC(=O)C1C[C@@H]2CCCCC2CN1CC(O)C(Cc1ccccc1)NCCNC(=O)C1=CNCN1
• InChI: InChI=1S/C30H48N6O3/c1-30(2,3)35-29(39)26-16-22-11-7-8-12-23(22)18-36(26)19-27(37)24(15-21-9-5-4-6-10-21)32-13-14-33-28(38)25-17-31-20-34-25/h4-6,9-10,17,22-24,26-27,31-32,34,37H,7-8,11-16,18-20H2,1-3H3,(H,33,38)(H,35,39)/t22-,23?,24?,26?,27?/m0/s1
• InChIKey: LKSUBBXVZNVYFX-IIOUSHKASA-N
• XLogP: 1.45
• TPSA: 117.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS)-N-tert-butyl-2-[3-[2-(2,3-dihydro-1H-imidazole-4-carbonylamino)ethylamino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (4aS)-N-tert-butyl-2-[3-[2-(2,3-dihydro-1H-imidazole-4-carbonylamino)ethylamino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 142142338) is (4aS)-N-tert-butyl-2-[3-[2-(2,3-dihydro-1H-imidazole-4-carbonylamino)ethylamino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (4aS)-N-tert-butyl-2-[3-[2-(2,3-dihydro-1H-imidazole-4-carbonylamino)ethylamino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (4aS)-N-tert-butyl-2-[3-[2-(2,3-dihydro-1H-imidazole-4-carbonylamino)ethylamino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)C1C[C@@H]2CCCCC2CN1CC(O)C(Cc1ccccc1)NCCNC(=O)C1=CNCN1.

What is the InChIKey of (4aS)-N-tert-butyl-2-[3-[2-(2,3-dihydro-1H-imidazole-4-carbonylamino)ethylamino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The InChIKey is LKSUBBXVZNVYFX-IIOUSHKASA-N. The full InChI is InChI=1S/C30H48N6O3/c1-30(2,3)35-29(39)26-16-22-11-7-8-12-23(22)18-36(26)19-27(37)24(15-21-9-5-4-6-10-21)32-13-14-33-28(38)25-17-31-20-34-25/h4-6,9-10,17,22-24,26-27,31-32,34,37H,7-8,11-16,18-20H2,1-3H3,(H,33,38)(H,35,39)/t22-,23?,24?,26?,27?/m0/s1.

What are the key properties of (4aS)-N-tert-butyl-2-[3-[2-(2,3-dihydro-1H-imidazole-4-carbonylamino)ethylamino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

(4aS)-N-tert-butyl-2-[3-[2-(2,3-dihydro-1H-imidazole-4-carbonylamino)ethylamino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 540.75 g/mol, XLogP of 1.45, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS)-N-tert-butyl-2-[3-[2-(2,3-dihydro-1H-imidazole-4-carbonylamino)ethylamino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 142142338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).