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

C35H59N5O5S — CID 59045533

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

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 59045533) has the molecular formula C35H59N5O5S and a molecular weight of 661.95 g/mol. Its IUPAC name is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-phenylsulfanylbutyl]-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,3R)-2-hydroxy-3-[[(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 59045533
• Molecular Formula: C35H59N5O5S
• Molecular Weight: 661.95 g/mol
• Exact Mass: 661.42
• IUPAC Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: COCCNCC(=O)N[C@H](C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C35H59N5O5S/c1-34(2,3)31(38-30(42)20-36-17-18-45-7)33(44)37-27(23-46-26-15-9-8-10-16-26)29(41)22-40-21-25-14-12-11-13-24(25)19-28(40)32(43)39-35(4,5)6/h8-10,15-16,24-25,27-29,31,36,41H,11-14,17-23H2,1-7H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25+,27-,28-,29+,31+/m0/s1
• InChIKey: QAZFTXNNKXRNFE-QKGQVQKWSA-N
• XLogP: 3.19
• TPSA: 132.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.95
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-phenylsulfanylbutyl]-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,3R)-2-hydroxy-3-[[(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 59045533) is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-phenylsulfanylbutyl]-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,3R)-2-hydroxy-3-[[(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-phenylsulfanylbutyl]-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,3R)-2-hydroxy-3-[[(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is COCCNCC(=O)N[C@H](C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(C)(C)C.

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

The InChIKey is QAZFTXNNKXRNFE-QKGQVQKWSA-N. The full InChI is InChI=1S/C35H59N5O5S/c1-34(2,3)31(38-30(42)20-36-17-18-45-7)33(44)37-27(23-46-26-15-9-8-10-16-26)29(41)22-40-21-25-14-12-11-13-24(25)19-28(40)32(43)39-35(4,5)6/h8-10,15-16,24-25,27-29,31,36,41H,11-14,17-23H2,1-7H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25+,27-,28-,29+,31+/m0/s1.

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

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 661.95 g/mol, XLogP of 3.19, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 59045533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).