methyl N-[(2S)-1-[[5-[(1R)-1-[(3,3-difluorocyclobutyl)methyl-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C38H41F2N3O7S2 — CID 71523620

About methyl N-[(2S)-1-[[5-[(1R)-1-[(3,3-difluorocyclobutyl)methyl-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[5-[(1R)-1-[(3,3-difluorocyclobutyl)methyl-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 71523620) has the molecular formula C38H41F2N3O7S2 and a molecular weight of 753.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[5-[(1R)-1-[(3,3-difluorocyclobutyl)methyl-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[5-[(1R)-1-[(3,3-difluorocyclobutyl)methyl-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 71523620
• Molecular Formula: C38H41F2N3O7S2
• Molecular Weight: 753.89 g/mol
• Exact Mass: 753.24
• IUPAC Name: methyl N-[(2S)-1-[[5-[(1R)-1-[(3,3-difluorocyclobutyl)methyl-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NCc1ccc([C@@H](CO)N(CC2CC(F)(F)C2)S(=O)(=O)c2ccc3c(c2)CCC3O)s1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H41F2N3O7S2/c1-50-37(47)42-35(34(25-8-4-2-5-9-25)26-10-6-3-7-11-26)36(46)41-21-28-13-17-33(51-28)31(23-44)43(22-24-19-38(39,40)20-24)52(48,49)29-14-15-30-27(18-29)12-16-32(30)45/h2-11,13-15,17-18,24,31-32,34-35,44-45H,12,16,19-23H2,1H3,(H,41,46)(H,42,47)/t31-,32?,35+/m1/s1
• InChIKey: GYQUFFDHVXPMAM-KBLQSXBSSA-N
• XLogP: 5.67
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.89
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[5-[(1R)-1-[(3,3-difluorocyclobutyl)methyl-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[5-[(1R)-1-[(3,3-difluorocyclobutyl)methyl-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 71523620) is methyl N-[(2S)-1-[[5-[(1R)-1-[(3,3-difluorocyclobutyl)methyl-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[5-[(1R)-1-[(3,3-difluorocyclobutyl)methyl-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[5-[(1R)-1-[(3,3-difluorocyclobutyl)methyl-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NCc1ccc([C@@H](CO)N(CC2CC(F)(F)C2)S(=O)(=O)c2ccc3c(c2)CCC3O)s1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[[5-[(1R)-1-[(3,3-difluorocyclobutyl)methyl-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is GYQUFFDHVXPMAM-KBLQSXBSSA-N. The full InChI is InChI=1S/C38H41F2N3O7S2/c1-50-37(47)42-35(34(25-8-4-2-5-9-25)26-10-6-3-7-11-26)36(46)41-21-28-13-17-33(51-28)31(23-44)43(22-24-19-38(39,40)20-24)52(48,49)29-14-15-30-27(18-29)12-16-32(30)45/h2-11,13-15,17-18,24,31-32,34-35,44-45H,12,16,19-23H2,1H3,(H,41,46)(H,42,47)/t31-,32?,35+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[5-[(1R)-1-[(3,3-difluorocyclobutyl)methyl-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[[5-[(1R)-1-[(3,3-difluorocyclobutyl)methyl-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 753.89 g/mol, XLogP of 5.67, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[5-[(1R)-1-[(3,3-difluorocyclobutyl)methyl-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 71523620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).