(Z)-but-2-enedioic acid;[4-[1-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate

C29H35N5O10S — CID 121393605

About (Z)-but-2-enedioic acid;[4-[1-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate

(Z)-but-2-enedioic acid;[4-[1-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate (PubChem CID 121393605) has the molecular formula C29H35N5O10S and a molecular weight of 645.69 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;[4-[1-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;[4-[1-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate
• PubChem CID: 121393605
• Molecular Formula: C29H35N5O10S
• Molecular Weight: 645.69 g/mol
• Exact Mass: 645.21
• IUPAC Name: (Z)-but-2-enedioic acid;[4-[1-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate
• SMILES: COc1cc(CN2CCC(N(C)C(=O)n3cnc(-c4ccc(OS(N)(=O)=O)cc4)c3)CC2)cc(OC)c1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C25H31N5O6S.C4H4O4/c1-28(20-8-10-29(11-9-20)15-18-12-22(34-2)14-23(13-18)35-3)25(31)30-16-24(27-17-30)19-4-6-21(7-5-19)36-37(26,32)33;5-3(6)1-2-4(7)8/h4-7,12-14,16-17,20H,8-11,15H2,1-3H3,(H2,26,32,33);1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: LGCKDTRFOLPOSU-BTJKTKAUSA-N
• XLogP: 2.43
• TPSA: 203.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.69
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;[4-[1-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate?

The IUPAC name of (Z)-but-2-enedioic acid;[4-[1-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate (CID 121393605) is (Z)-but-2-enedioic acid;[4-[1-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate.

What is the SMILES notation for (Z)-but-2-enedioic acid;[4-[1-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate?

The canonical SMILES for (Z)-but-2-enedioic acid;[4-[1-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate is COc1cc(CN2CCC(N(C)C(=O)n3cnc(-c4ccc(OS(N)(=O)=O)cc4)c3)CC2)cc(OC)c1.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;[4-[1-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate?

The InChIKey is LGCKDTRFOLPOSU-BTJKTKAUSA-N. The full InChI is InChI=1S/C25H31N5O6S.C4H4O4/c1-28(20-8-10-29(11-9-20)15-18-12-22(34-2)14-23(13-18)35-3)25(31)30-16-24(27-17-30)19-4-6-21(7-5-19)36-37(26,32)33;5-3(6)1-2-4(7)8/h4-7,12-14,16-17,20H,8-11,15H2,1-3H3,(H2,26,32,33);1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;[4-[1-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate?

(Z)-but-2-enedioic acid;[4-[1-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate has a molecular weight of 645.69 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;[4-[1-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]phenyl] sulfamate is sourced from PubChem (CID 121393605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).