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

C36H59N5O4S — CID 59045538

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

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[[(2S)-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 59045538) has the molecular formula C36H59N5O4S and a molecular weight of 657.97 g/mol. Its IUPAC name is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[[(2S)-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanoyl]amino]-2-hydroxy-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)-3-[[(2S)-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 59045538
• Molecular Formula: C36H59N5O4S
• Molecular Weight: 657.97 g/mol
• Exact Mass: 657.43
• IUPAC Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[[(2S)-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCCC1)C(C)(C)C
• InChI: InChI=1S/C36H59N5O4S/c1-35(2,3)32(38-31(43)23-40-18-12-13-19-40)34(45)37-28(24-46-27-16-8-7-9-17-27)30(42)22-41-21-26-15-11-10-14-25(26)20-29(41)33(44)39-36(4,5)6/h7-9,16-17,25-26,28-30,32,42H,10-15,18-24H2,1-6H3,(H,37,45)(H,38,43)(H,39,44)/t25-,26+,28-,29-,30+,32+/m0/s1
• InChIKey: LSCWKLMJCYKZBE-RFFYPDOCSA-N
• XLogP: 4.05
• TPSA: 114.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.97
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[[(2S)-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanoyl]amino]-2-hydroxy-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)-3-[[(2S)-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 59045538) is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[[(2S)-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanoyl]amino]-2-hydroxy-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)-3-[[(2S)-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanoyl]amino]-2-hydroxy-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)-3-[[(2S)-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCCC1)C(C)(C)C.

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

The InChIKey is LSCWKLMJCYKZBE-RFFYPDOCSA-N. The full InChI is InChI=1S/C36H59N5O4S/c1-35(2,3)32(38-31(43)23-40-18-12-13-19-40)34(45)37-28(24-46-27-16-8-7-9-17-27)30(42)22-41-21-26-15-11-10-14-25(26)20-29(41)33(44)39-36(4,5)6/h7-9,16-17,25-26,28-30,32,42H,10-15,18-24H2,1-6H3,(H,37,45)(H,38,43)(H,39,44)/t25-,26+,28-,29-,30+,32+/m0/s1.

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

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[[(2S)-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 657.97 g/mol, XLogP of 4.05, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[[(2S)-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 59045538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).