methyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate

C28H28N4O4 — CID 131748735

IUPACmethyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)N[C@H](Cc3ccc(OC)cc3)c3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C28H28N4O4/c1-35-21-13-7-18(8-14-21)17-24(25-29-22-5-3-4-6-23(22)30-25)31-27(34)32-28(15-16-28)20-11-9-19(10-12-20)26(33)36-2/h3-14,24H,15-17H2,1-2H3,(H,29,30)(H2,31,32,34)/t24-/m1/s1
InChIKeyUYCQFDBULNBLPD-XMMPIXPASA-N
MW484.56 g/mol
LogP4.63
Rot. Bonds8

About methyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate

methyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate (PubChem CID 131748735) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is methyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate
PubChem CID131748735
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Namemethyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)N[C@H](Cc3ccc(OC)cc3)c3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C28H28N4O4/c1-35-21-13-7-18(8-14-21)17-24(25-29-22-5-3-4-6-23(22)30-25)31-27(34)32-28(15-16-28)20-11-9-19(10-12-20)26(33)36-2/h3-14,24H,15-17H2,1-2H3,(H,29,30)(H2,31,32,34)/t24-/m1/s1
InChIKeyUYCQFDBULNBLPD-XMMPIXPASA-N
XLogP4.63
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate with MolForge

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Related Compounds

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylcyclohexyl)methyl]urea
CID 121471267
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea
CID 121471566
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 121471508
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea
CID 121471144
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
CID 121471261
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 121471282
1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 121471284
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-phenylcyclopropyl]urea
CID 121471094
1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,3-dichlorophenyl)methyl]urea
CID 121471062
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea
CID 121471121
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea
CID 121471245
1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(2,5-dichlorophenyl)methyl]urea
CID 121471368

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate?
The IUPAC name of methyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate (CID 131748735) is methyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate?
The canonical SMILES for methyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate is COC(=O)c1ccc(C2(NC(=O)N[C@H](Cc3ccc(OC)cc3)c3nc4ccccc4[nH]3)CC2)cc1.
What is the InChIKey of methyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate?
The InChIKey is UYCQFDBULNBLPD-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28N4O4/c1-35-21-13-7-18(8-14-21)17-24(25-29-22-5-3-4-6-23(22)30-25)31-27(34)32-28(15-16-28)20-11-9-19(10-12-20)26(33)36-2/h3-14,24H,15-17H2,1-2H3,(H,29,30)(H2,31,32,34)/t24-/m1/s1.
What are the key properties of methyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate?
methyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate has a molecular weight of 484.56 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]cyclopropyl]benzoate is sourced from PubChem (CID 131748735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).