(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C33H47N3O4 — CID 59918692

About (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 59918692) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 59918692
• Molecular Formula: C33H47N3O4
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.36
• IUPAC Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)N[C@@H](CCc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C33H47N3O4/c1-22-26(15-10-16-29(22)37)31(39)34-27(18-17-23-11-6-5-7-12-23)30(38)21-36-20-25-14-9-8-13-24(25)19-28(36)32(40)35-33(2,3)4/h5-7,10-12,15-16,24-25,27-28,30,37-38H,8-9,13-14,17-21H2,1-4H3,(H,34,39)(H,35,40)/t24-,25+,27-,28-,30+/m0/s1
• InChIKey: GPOOPMKUHHWQES-UPZHSWQNSA-N
• XLogP: 4.59
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 59918692) is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](CCc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C.

What is the InChIKey of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The InChIKey is GPOOPMKUHHWQES-UPZHSWQNSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-22-26(15-10-16-29(22)37)31(39)34-27(18-17-23-11-6-5-7-12-23)30(38)21-36-20-25-14-9-8-13-24(25)19-28(36)32(40)35-33(2,3)4/h5-7,10-12,15-16,24-25,27-28,30,37-38H,8-9,13-14,17-21H2,1-4H3,(H,34,39)(H,35,40)/t24-,25+,27-,28-,30+/m0/s1.

What are the key properties of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 549.76 g/mol, XLogP of 4.59, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 59918692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).