N-[(2S)-1-[[4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide

C35H53N5O4S — CID 142142454

About N-[(2S)-1-[[4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide

N-[(2S)-1-[[4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide (PubChem CID 142142454) has the molecular formula C35H53N5O4S and a molecular weight of 639.91 g/mol. Its IUPAC name is N-[(2S)-1-[[4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide
• PubChem CID: 142142454
• Molecular Formula: C35H53N5O4S
• Molecular Weight: 639.91 g/mol
• Exact Mass: 639.38
• IUPAC Name: N-[(2S)-1-[[4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide
• SMILES: Cc1csc(C(=O)N[C@H](C(=O)NC(Cc2ccccc2)C(O)CN2CC3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)C)n1
• InChI: InChI=1S/C35H53N5O4S/c1-22-21-45-33(36-22)32(44)38-29(34(2,3)4)31(43)37-26(17-23-13-9-8-10-14-23)28(41)20-40-19-25-16-12-11-15-24(25)18-27(40)30(42)39-35(5,6)7/h8-10,13-14,21,24-29,41H,11-12,15-20H2,1-7H3,(H,37,43)(H,38,44)(H,39,42)/t24-,25?,26?,27-,28?,29+/m0/s1
• InChIKey: KNAPWCIQBMKZSC-MZMPSDQDSA-N
• XLogP: 4.48
• TPSA: 123.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.91
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide (CID 142142454) is N-[(2S)-1-[[4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide is Cc1csc(C(=O)N[C@H](C(=O)NC(Cc2ccccc2)C(O)CN2CC3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)C)n1.

What is the InChIKey of N-[(2S)-1-[[4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide?

The InChIKey is KNAPWCIQBMKZSC-MZMPSDQDSA-N. The full InChI is InChI=1S/C35H53N5O4S/c1-22-21-45-33(36-22)32(44)38-29(34(2,3)4)31(43)37-26(17-23-13-9-8-10-14-23)28(41)20-40-19-25-16-12-11-15-24(25)18-27(40)30(42)39-35(5,6)7/h8-10,13-14,21,24-29,41H,11-12,15-20H2,1-7H3,(H,37,43)(H,38,44)(H,39,42)/t24-,25?,26?,27-,28?,29+/m0/s1.

What are the key properties of N-[(2S)-1-[[4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide?

N-[(2S)-1-[[4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 639.91 g/mol, XLogP of 4.48, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[4-[(3S,4aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 142142454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).