methyl N-[(1S,2S)-2-[[1-[[1-[4-(azetidin-3-ylsulfonyl)-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-(2-methylimidazol-1-yl)methyl]cyclopentyl]carbamate

C39H53F2N7O4S — CID 156886859

About methyl N-[(1S,2S)-2-[[1-[[1-[4-(azetidin-3-ylsulfonyl)-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-(2-methylimidazol-1-yl)methyl]cyclopentyl]carbamate

methyl N-[(1S,2S)-2-[[1-[[1-[4-(azetidin-3-ylsulfonyl)-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-(2-methylimidazol-1-yl)methyl]cyclopentyl]carbamate (PubChem CID 156886859) has the molecular formula C39H53F2N7O4S and a molecular weight of 753.96 g/mol. Its IUPAC name is methyl N-[(1S,2S)-2-[[1-[[1-[4-(azetidin-3-ylsulfonyl)-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-(2-methylimidazol-1-yl)methyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2S)-2-[[1-[[1-[4-(azetidin-3-ylsulfonyl)-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-(2-methylimidazol-1-yl)methyl]cyclopentyl]carbamate
• PubChem CID: 156886859
• Molecular Formula: C39H53F2N7O4S
• Molecular Weight: 753.96 g/mol
• Exact Mass: 753.38
• IUPAC Name: methyl N-[(1S,2S)-2-[[1-[[1-[4-(azetidin-3-ylsulfonyl)-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-(2-methylimidazol-1-yl)methyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1C(c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CNC4)c(CN(C)C)c3F)C2)CC1)n1ccnc1C
• InChI: InChI=1S/C39H53F2N7O4S/c1-26-43-15-18-48(26)39(29-7-5-8-30(40)19-29,33-9-6-10-34(33)44-38(49)52-4)28-13-16-46(17-14-28)22-27-23-47(24-27)35-11-12-36(32(37(35)41)25-45(2)3)53(50,51)31-20-42-21-31/h5,7-8,11-12,15,18-19,27-28,31,33-34,42H,6,9-10,13-14,16-17,20-25H2,1-4H3,(H,44,49)/t33-,34-,39?/m0/s1
• InChIKey: NOLZGCSNWXIWLM-QSHNAVLDSA-N
• XLogP: 4.39
• TPSA: 112.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.96
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-2-[[1-[[1-[4-(azetidin-3-ylsulfonyl)-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-(2-methylimidazol-1-yl)methyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2S)-2-[[1-[[1-[4-(azetidin-3-ylsulfonyl)-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-(2-methylimidazol-1-yl)methyl]cyclopentyl]carbamate (CID 156886859) is methyl N-[(1S,2S)-2-[[1-[[1-[4-(azetidin-3-ylsulfonyl)-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-(2-methylimidazol-1-yl)methyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2S)-2-[[1-[[1-[4-(azetidin-3-ylsulfonyl)-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-(2-methylimidazol-1-yl)methyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2S)-2-[[1-[[1-[4-(azetidin-3-ylsulfonyl)-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-(2-methylimidazol-1-yl)methyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1C(c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CNC4)c(CN(C)C)c3F)C2)CC1)n1ccnc1C.

What is the InChIKey of methyl N-[(1S,2S)-2-[[1-[[1-[4-(azetidin-3-ylsulfonyl)-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-(2-methylimidazol-1-yl)methyl]cyclopentyl]carbamate?

The InChIKey is NOLZGCSNWXIWLM-QSHNAVLDSA-N. The full InChI is InChI=1S/C39H53F2N7O4S/c1-26-43-15-18-48(26)39(29-7-5-8-30(40)19-29,33-9-6-10-34(33)44-38(49)52-4)28-13-16-46(17-14-28)22-27-23-47(24-27)35-11-12-36(32(37(35)41)25-45(2)3)53(50,51)31-20-42-21-31/h5,7-8,11-12,15,18-19,27-28,31,33-34,42H,6,9-10,13-14,16-17,20-25H2,1-4H3,(H,44,49)/t33-,34-,39?/m0/s1.

What are the key properties of methyl N-[(1S,2S)-2-[[1-[[1-[4-(azetidin-3-ylsulfonyl)-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-(2-methylimidazol-1-yl)methyl]cyclopentyl]carbamate?

methyl N-[(1S,2S)-2-[[1-[[1-[4-(azetidin-3-ylsulfonyl)-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-(2-methylimidazol-1-yl)methyl]cyclopentyl]carbamate has a molecular weight of 753.96 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2S)-2-[[1-[[1-[4-(azetidin-3-ylsulfonyl)-3-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-(2-methylimidazol-1-yl)methyl]cyclopentyl]carbamate is sourced from PubChem (CID 156886859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).