tert-butyl N-[(4S)-6-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamate

C36H47N3O7S2 — CID 134822000

About tert-butyl N-[(4S)-6-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamate

tert-butyl N-[(4S)-6-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamate (PubChem CID 134822000) has the molecular formula C36H47N3O7S2 and a molecular weight of 697.92 g/mol. Its IUPAC name is tert-butyl N-[(4S)-6-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4S)-6-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamate
• PubChem CID: 134822000
• Molecular Formula: C36H47N3O7S2
• Molecular Weight: 697.92 g/mol
• Exact Mass: 697.29
• IUPAC Name: tert-butyl N-[(4S)-6-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@@H](NC(=O)OC(C)(C)C)CCS3)cc1
• InChI: InChI=1S/C36H47N3O7S2/c1-24(2)22-39(48(43,44)28-15-13-27(45-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-47-33)38-35(42)46-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31-,32+/m0/s1
• InChIKey: FTKDNKJAEGHLKX-OWHBQTKESA-N
• XLogP: 5.81
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.92
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-6-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(4S)-6-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamate (CID 134822000) is tert-butyl N-[(4S)-6-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4S)-6-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4S)-6-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@@H](NC(=O)OC(C)(C)C)CCS3)cc1.

What is the InChIKey of tert-butyl N-[(4S)-6-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamate?

The InChIKey is FTKDNKJAEGHLKX-OWHBQTKESA-N. The full InChI is InChI=1S/C36H47N3O7S2/c1-24(2)22-39(48(43,44)28-15-13-27(45-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-47-33)38-35(42)46-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31-,32+/m0/s1.

What are the key properties of tert-butyl N-[(4S)-6-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamate?

tert-butyl N-[(4S)-6-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamate has a molecular weight of 697.92 g/mol, XLogP of 5.81, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4S)-6-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamoyl]-3,4-dihydro-2H-thiochromen-4-yl]carbamate is sourced from PubChem (CID 134822000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).