(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C37H55ClN4O5S — CID 59916627

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

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 59916627) has the molecular formula C37H55ClN4O5S and a molecular weight of 703.39 g/mol. Its IUPAC name is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-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)-3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 59916627
• Molecular Formula: C37H55ClN4O5S
• Molecular Weight: 703.39 g/mol
• Exact Mass: 702.36
• IUPAC Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-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](Cc1ccccc1)NC(=O)[C@@H](NCc1cccc(Cl)c1)C(C)(C)S(C)(=O)=O
• InChI: InChI=1S/C37H55ClN4O5S/c1-36(2,3)41-34(44)31-21-27-16-10-11-17-28(27)23-42(31)24-32(43)30(20-25-13-8-7-9-14-25)40-35(45)33(37(4,5)48(6,46)47)39-22-26-15-12-18-29(38)19-26/h7-9,12-15,18-19,27-28,30-33,39,43H,10-11,16-17,20-24H2,1-6H3,(H,40,45)(H,41,44)/t27-,28+,30-,31-,32+,33+/m0/s1
• InChIKey: WUGWLWCIVLQNQV-NLXWOJLESA-N
• XLogP: 4.51
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.39
LogP ≤ 5	4.51
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,3S)-3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-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)-3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 59916627) is (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-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)-3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-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)-3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-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](Cc1ccccc1)NC(=O)[C@@H](NCc1cccc(Cl)c1)C(C)(C)S(C)(=O)=O.

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

The InChIKey is WUGWLWCIVLQNQV-NLXWOJLESA-N. The full InChI is InChI=1S/C37H55ClN4O5S/c1-36(2,3)41-34(44)31-21-27-16-10-11-17-28(27)23-42(31)24-32(43)30(20-25-13-8-7-9-14-25)40-35(45)33(37(4,5)48(6,46)47)39-22-26-15-12-18-29(38)19-26/h7-9,12-15,18-19,27-28,30-33,39,43H,10-11,16-17,20-24H2,1-6H3,(H,40,45)(H,41,44)/t27-,28+,30-,31-,32+,33+/m0/s1.

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

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 703.39 g/mol, XLogP of 4.51, 13 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,3S)-3-[[(2R)-2-[(3-chlorophenyl)methylamino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 59916627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).