methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate

C38H47N3O6S2 — CID 121441032

About methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate

methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate (PubChem CID 121441032) has the molecular formula C38H47N3O6S2 and a molecular weight of 705.94 g/mol. Its IUPAC name is methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate
• PubChem CID: 121441032
• Molecular Formula: C38H47N3O6S2
• Molecular Weight: 705.94 g/mol
• Exact Mass: 705.29
• IUPAC Name: methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate
• SMILES: C=C(NC(C)c1ccc(C(CO)N(CCC(C)C)S(=O)(=O)c2ccc(CO)cc2)s1)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H47N3O6S2/c1-26(2)22-23-41(49(45,46)32-18-16-29(24-42)17-19-32)33(25-43)35-21-20-34(48-35)27(3)39-28(4)37(40-38(44)47-5)36(30-12-8-6-9-13-30)31-14-10-7-11-15-31/h6-21,26-27,33,36-37,39,42-43H,4,22-25H2,1-3,5H3,(H,40,44)/t27?,33?,37-/m1/s1
• InChIKey: FPUBQBNGNPVXBL-DEHNGVTOSA-N
• XLogP: 6.73
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.94
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate (CID 121441032) is methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate is C=C(NC(C)c1ccc(C(CO)N(CCC(C)C)S(=O)(=O)c2ccc(CO)cc2)s1)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate?

The InChIKey is FPUBQBNGNPVXBL-DEHNGVTOSA-N. The full InChI is InChI=1S/C38H47N3O6S2/c1-26(2)22-23-41(49(45,46)32-18-16-29(24-42)17-19-32)33(25-43)35-21-20-34(48-35)27(3)39-28(4)37(40-38(44)47-5)36(30-12-8-6-9-13-30)31-14-10-7-11-15-31/h6-21,26-27,33,36-37,39,42-43H,4,22-25H2,1-3,5H3,(H,40,44)/t27?,33?,37-/m1/s1.

What are the key properties of methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate?

methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate has a molecular weight of 705.94 g/mol, XLogP of 6.73, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 121441032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).