methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate

C42H55FN6O5S — CID 146866496

IUPACmethyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
SMILESC=C(CN1CCCCC1)C(=O)N1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)C3)cc2)C1
InChIInChI=1S/C42H55FN6O5S/c1-30(23-46-18-4-3-5-19-46)40(50)49-27-37(28-49)55(52,53)36-14-12-35(13-15-36)48-25-31(26-48)24-47-20-16-32(17-21-47)42(29-44,33-8-6-9-34(43)22-33)38-10-7-11-39(38)45-41(51)54-2/h6,8-9,12-15,22,31-32,37-39H,1,3-5,7,10-11,16-21,23-28H2,2H3,(H,45,51)/t38-,39-,42-/m0/s1
InChIKeySMDVDFOQNGPHAK-QVJBFNAFSA-N
MW775.00 g/mol
LogP4.99
Rot. Bonds12

About methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate (PubChem CID 146866496) has the molecular formula C42H55FN6O5S and a molecular weight of 775.00 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
PubChem CID146866496
Molecular FormulaC42H55FN6O5S
Molecular Weight775.00 g/mol
Exact Mass774.39
IUPAC Namemethyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
SMILESC=C(CN1CCCCC1)C(=O)N1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)C3)cc2)C1
InChIInChI=1S/C42H55FN6O5S/c1-30(23-46-18-4-3-5-19-46)40(50)49-27-37(28-49)55(52,53)36-14-12-35(13-15-36)48-25-31(26-48)24-47-20-16-32(17-21-47)42(29-44,33-8-6-9-34(43)22-33)38-10-7-11-39(38)45-41(51)54-2/h6,8-9,12-15,22,31-32,37-39H,1,3-5,7,10-11,16-21,23-28H2,2H3,(H,45,51)/t38-,39-,42-/m0/s1
InChIKeySMDVDFOQNGPHAK-QVJBFNAFSA-N
XLogP4.99
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500775.00
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate (CID 146866496) is methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate is C=C(CN1CCCCC1)C(=O)N1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)C3)cc2)C1.
What is the InChIKey of methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate?
The InChIKey is SMDVDFOQNGPHAK-QVJBFNAFSA-N. The full InChI is InChI=1S/C42H55FN6O5S/c1-30(23-46-18-4-3-5-19-46)40(50)49-27-37(28-49)55(52,53)36-14-12-35(13-15-36)48-25-31(26-48)24-47-20-16-32(17-21-47)42(29-44,33-8-6-9-34(43)22-33)38-10-7-11-39(38)45-41(51)54-2/h6,8-9,12-15,22,31-32,37-39H,1,3-5,7,10-11,16-21,23-28H2,2H3,(H,45,51)/t38-,39-,42-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate has a molecular weight of 775.00 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[1-[2-(piperidin-1-ylmethyl)prop-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate is sourced from PubChem (CID 146866496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).