methyl N-[(1S,2R)-2-[(1S)-2-[[(2S)-azetidine-2-carbonyl]amino]-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

C37H50FN5O5S — CID 146512410

About methyl N-[(1S,2R)-2-[(1S)-2-[[(2S)-azetidine-2-carbonyl]amino]-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(1S)-2-[[(2S)-azetidine-2-carbonyl]amino]-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 146512410) has the molecular formula C37H50FN5O5S and a molecular weight of 695.90 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-[[(2S)-azetidine-2-carbonyl]amino]-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[(1S)-2-[[(2S)-azetidine-2-carbonyl]amino]-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• PubChem CID: 146512410
• Molecular Formula: C37H50FN5O5S
• Molecular Weight: 695.90 g/mol
• Exact Mass: 695.35
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-2-[[(2S)-azetidine-2-carbonyl]amino]-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1[C@](CNC(=O)[C@@H]1CCN1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
• InChI: InChI=1S/C37H50FN5O5S/c1-48-36(45)41-33-7-3-6-32(33)37(27-4-2-5-28(38)20-27,24-40-35(44)34-14-17-39-34)26-15-18-42(19-16-26)21-25-22-43(23-25)29-8-10-30(11-9-29)49(46,47)31-12-13-31/h2,4-5,8-11,20,25-26,31-34,39H,3,6-7,12-19,21-24H2,1H3,(H,40,44)(H,41,45)/t32-,33-,34-,37-/m0/s1
• InChIKey: KEESWSWUFCXEIG-FNHRVDEZSA-N
• XLogP: 3.85
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.90
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-[[(2S)-azetidine-2-carbonyl]amino]-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 146512410) is methyl N-[(1S,2R)-2-[(1S)-2-[[(2S)-azetidine-2-carbonyl]amino]-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

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

The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-2-[[(2S)-azetidine-2-carbonyl]amino]-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CNC(=O)[C@@H]1CCN1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1.

What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-2-[[(2S)-azetidine-2-carbonyl]amino]-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The InChIKey is KEESWSWUFCXEIG-FNHRVDEZSA-N. The full InChI is InChI=1S/C37H50FN5O5S/c1-48-36(45)41-33-7-3-6-32(33)37(27-4-2-5-28(38)20-27,24-40-35(44)34-14-17-39-34)26-15-18-42(19-16-26)21-25-22-43(23-25)29-8-10-30(11-9-29)49(46,47)31-12-13-31/h2,4-5,8-11,20,25-26,31-34,39H,3,6-7,12-19,21-24H2,1H3,(H,40,44)(H,41,45)/t32-,33-,34-,37-/m0/s1.

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

methyl N-[(1S,2R)-2-[(1S)-2-[[(2S)-azetidine-2-carbonyl]amino]-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 695.90 g/mol, XLogP of 3.85, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(1S)-2-[[(2S)-azetidine-2-carbonyl]amino]-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 146512410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).