methyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate

C33H36N6O3 — CID 134421355

IUPACmethyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1(C(=O)NC(c2ncc(-c3ccc(-c4ccc(-c5cnc(CC6CC6)[nH]5)cc4)cc3)[nH]2)C2CC2)CC1
InChIInChI=1S/C33H36N6O3/c1-39(32(41)42-2)33(15-16-33)31(40)38-29(25-13-14-25)30-35-19-27(37-30)24-11-7-22(8-12-24)21-5-9-23(10-6-21)26-18-34-28(36-26)17-20-3-4-20/h5-12,18-20,25,29H,3-4,13-17H2,1-2H3,(H,34,36)(H,35,37)(H,38,40)
InChIKeyNVKREXXXYMZJTA-UHFFFAOYSA-N
MW564.69 g/mol
LogP5.88
Rot. Bonds10

About methyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate

methyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate (PubChem CID 134421355) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is methyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate
PubChem CID134421355
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
IUPAC Namemethyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1(C(=O)NC(c2ncc(-c3ccc(-c4ccc(-c5cnc(CC6CC6)[nH]5)cc4)cc3)[nH]2)C2CC2)CC1
InChIInChI=1S/C33H36N6O3/c1-39(32(41)42-2)33(15-16-33)31(40)38-29(25-13-14-25)30-35-19-27(37-30)24-11-7-22(8-12-24)21-5-9-23(10-6-21)26-18-34-28(36-26)17-20-3-4-20/h5-12,18-20,25,29H,3-4,13-17H2,1-2H3,(H,34,36)(H,35,37)(H,38,40)
InChIKeyNVKREXXXYMZJTA-UHFFFAOYSA-N
XLogP5.88
TPSA116.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate?
The IUPAC name of methyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate (CID 134421355) is methyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate is COC(=O)N(C)C1(C(=O)NC(c2ncc(-c3ccc(-c4ccc(-c5cnc(CC6CC6)[nH]5)cc4)cc3)[nH]2)C2CC2)CC1.
What is the InChIKey of methyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate?
The InChIKey is NVKREXXXYMZJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-39(32(41)42-2)33(15-16-33)31(40)38-29(25-13-14-25)30-35-19-27(37-30)24-11-7-22(8-12-24)21-5-9-23(10-6-21)26-18-34-28(36-26)17-20-3-4-20/h5-12,18-20,25,29H,3-4,13-17H2,1-2H3,(H,34,36)(H,35,37)(H,38,40).
What are the key properties of methyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate?
methyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate has a molecular weight of 564.69 g/mol, XLogP of 5.88, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[cyclopropyl-[5-[4-[4-[2-(cyclopropylmethyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]carbamoyl]cyclopropyl]-N-methylcarbamate is sourced from PubChem (CID 134421355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).