methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate

C38H47F2N5O4S — CID 146511612

About methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (PubChem CID 146511612) has the molecular formula C38H47F2N5O4S and a molecular weight of 707.89 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
• PubChem CID: 146511612
• Molecular Formula: C38H47F2N5O4S
• Molecular Weight: 707.89 g/mol
• Exact Mass: 707.33
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1
• InChI: InChI=1S/C38H47F2N5O4S/c1-49-36(46)42-35-8-3-7-34(35)38(27-43-19-4-20-43,29-5-2-6-30(39)23-29)28-15-21-44(22-16-28)24-37(40)25-45(26-37)31-9-11-32(12-10-31)50(47,48)33-13-17-41-18-14-33/h2,5-6,9-14,17-18,23,28,34-35H,3-4,7-8,15-16,19-22,24-27H2,1H3,(H,42,46)/t34-,35-,38-/m0/s1
• InChIKey: UXCOYYJXNHCSQL-XFKJAIHHSA-N
• XLogP: 5.46
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.89
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (CID 146511612) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1.

What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?

The InChIKey is UXCOYYJXNHCSQL-XFKJAIHHSA-N. The full InChI is InChI=1S/C38H47F2N5O4S/c1-49-36(46)42-35-8-3-7-34(35)38(27-43-19-4-20-43,29-5-2-6-30(39)23-29)28-15-21-44(22-16-28)24-37(40)25-45(26-37)31-9-11-32(12-10-31)50(47,48)33-13-17-41-18-14-33/h2,5-6,9-14,17-18,23,28,34-35H,3-4,7-8,15-16,19-22,24-27H2,1H3,(H,42,46)/t34-,35-,38-/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate has a molecular weight of 707.89 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 146511612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).