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

C39H51FN6O5S — CID 134961227

IUPACmethyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1
InChIInChI=1S/C39H51FN6O5S/c1-43(2)18-6-11-37(47)46-25-34(26-46)52(49,50)33-14-12-32(13-15-33)45-23-28(24-45)22-44-19-16-29(17-20-44)39(27-41,30-7-4-8-31(40)21-30)35-9-5-10-36(35)42-38(48)51-3/h4,6-8,11-15,21,28-29,34-36H,5,9-10,16-20,22-26H2,1-3H3,(H,42,48)/b11-6+/t35-,36-,39-/m0/s1
InChIKeyPJMFCNODKBGQNV-HDDNKGPMSA-N
MW734.94 g/mol
LogP4.06
Rot. Bonds12

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

methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate (PubChem CID 134961227) has the molecular formula C39H51FN6O5S and a molecular weight of 734.94 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
PubChem CID134961227
Molecular FormulaC39H51FN6O5S
Molecular Weight734.94 g/mol
Exact Mass734.36
IUPAC Namemethyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1
InChIInChI=1S/C39H51FN6O5S/c1-43(2)18-6-11-37(47)46-25-34(26-46)52(49,50)33-14-12-32(13-15-33)45-23-28(24-45)22-44-19-16-29(17-20-44)39(27-41,30-7-4-8-31(40)21-30)35-9-5-10-36(35)42-38(48)51-3/h4,6-8,11-15,21,28-29,34-36H,5,9-10,16-20,22-26H2,1-3H3,(H,42,48)/b11-6+/t35-,36-,39-/m0/s1
InChIKeyPJMFCNODKBGQNV-HDDNKGPMSA-N
XLogP4.06
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.94
LogP ≤ 54.06
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-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)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-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate (CID 134961227) is methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1.
What is the InChIKey of methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
The InChIKey is PJMFCNODKBGQNV-HDDNKGPMSA-N. The full InChI is InChI=1S/C39H51FN6O5S/c1-43(2)18-6-11-37(47)46-25-34(26-46)52(49,50)33-14-12-32(13-15-33)45-23-28(24-45)22-44-19-16-29(17-20-44)39(27-41,30-7-4-8-31(40)21-30)35-9-5-10-36(35)42-38(48)51-3/h4,6-8,11-15,21,28-29,34-36H,5,9-10,16-20,22-26H2,1-3H3,(H,42,48)/b11-6+/t35-,36-,39-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[(S)-cyano-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate has a molecular weight of 734.94 g/mol, XLogP of 4.06, 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-[1-[[1-[4-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate is sourced from PubChem (CID 134961227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).