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

C32H45N3O4S — CID 11103752

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

(2S,4aS,8aS)-N-tert-butyl-1-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (PubChem CID 11103752) has the molecular formula C32H45N3O4S and a molecular weight of 567.80 g/mol. Its IUPAC name is (2S,4aS,8aS)-N-tert-butyl-1-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4aS,8aS)-N-tert-butyl-1-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• PubChem CID: 11103752
• Molecular Formula: C32H45N3O4S
• Molecular Weight: 567.80 g/mol
• Exact Mass: 567.31
• IUPAC Name: (2S,4aS,8aS)-N-tert-butyl-1-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)[C@H](O)CN1[C@H](C(=O)NC(C)(C)C)CC[C@@H]2CCCC[C@@H]21
• InChI: InChI=1S/C32H45N3O4S/c1-21-24(14-10-16-28(21)36)30(38)33-25(20-40-23-12-6-5-7-13-23)29(37)19-35-26-15-9-8-11-22(26)17-18-27(35)31(39)34-32(2,3)4/h5-7,10,12-14,16,22,25-27,29,36-37H,8-9,11,15,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,25?,26-,27-,29+/m0/s1
• InChIKey: HLUOOIASHCZKMY-HIMSZWGTSA-N
• XLogP: 4.89
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.80
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4aS,8aS)-N-tert-butyl-1-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (CID 11103752) is (2S,4aS,8aS)-N-tert-butyl-1-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

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

The canonical SMILES for (2S,4aS,8aS)-N-tert-butyl-1-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)[C@H](O)CN1[C@H](C(=O)NC(C)(C)C)CC[C@@H]2CCCC[C@@H]21.

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

The InChIKey is HLUOOIASHCZKMY-HIMSZWGTSA-N. The full InChI is InChI=1S/C32H45N3O4S/c1-21-24(14-10-16-28(21)36)30(38)33-25(20-40-23-12-6-5-7-13-23)29(37)19-35-26-15-9-8-11-22(26)17-18-27(35)31(39)34-32(2,3)4/h5-7,10,12-14,16,22,25-27,29,36-37H,8-9,11,15,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,25?,26-,27-,29+/m0/s1.

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

(2S,4aS,8aS)-N-tert-butyl-1-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide has a molecular weight of 567.80 g/mol, XLogP of 4.89, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,8aS)-N-tert-butyl-1-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 11103752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).