methyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate

C46H54N8O6 — CID 53378414

IUPACmethyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(C(=O)N2CCC[C@H]2c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)C7CCC(NC(=O)OC)CC7)[nH]c6c5)cc4)cc3[nH]2)CC1
InChIInChI=1S/C46H54N8O6/c1-59-45(57)47-33-17-11-29(12-18-33)43(55)53-23-3-5-39(53)41-49-35-21-15-31(25-37(35)51-41)27-7-9-28(10-8-27)32-16-22-36-38(26-32)52-42(50-36)40-6-4-24-54(40)44(56)30-13-19-34(20-14-30)48-46(58)60-2/h7-10,15-16,21-22,25-26,29-30,33-34,39-40H,3-6,11-14,17-20,23-24H2,1-2H3,(H,47,57)(H,48,58)(H,49,51)(H,50,52)/t29?,30?,33?,34?,39-,40-/m0/s1
InChIKeyWBYHMTMCKSFYKU-WBOYZSQCSA-N
MW814.99 g/mol
LogP7.93
Rot. Bonds8

About methyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate

methyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate (PubChem CID 53378414) has the molecular formula C46H54N8O6 and a molecular weight of 814.99 g/mol. Its IUPAC name is methyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate
PubChem CID53378414
Molecular FormulaC46H54N8O6
Molecular Weight814.99 g/mol
Exact Mass814.42
IUPAC Namemethyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(C(=O)N2CCC[C@H]2c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)C7CCC(NC(=O)OC)CC7)[nH]c6c5)cc4)cc3[nH]2)CC1
InChIInChI=1S/C46H54N8O6/c1-59-45(57)47-33-17-11-29(12-18-33)43(55)53-23-3-5-39(53)41-49-35-21-15-31(25-37(35)51-41)27-7-9-28(10-8-27)32-16-22-36-38(26-32)52-42(50-36)40-6-4-24-54(40)44(56)30-13-19-34(20-14-30)48-46(58)60-2/h7-10,15-16,21-22,25-26,29-30,33-34,39-40H,3-6,11-14,17-20,23-24H2,1-2H3,(H,47,57)(H,48,58)(H,49,51)(H,50,52)/t29?,30?,33?,34?,39-,40-/m0/s1
InChIKeyWBYHMTMCKSFYKU-WBOYZSQCSA-N
XLogP7.93
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.99
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate?
The IUPAC name of methyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate (CID 53378414) is methyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate.
What is the SMILES notation for methyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate?
The canonical SMILES for methyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate is COC(=O)NC1CCC(C(=O)N2CCC[C@H]2c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)C7CCC(NC(=O)OC)CC7)[nH]c6c5)cc4)cc3[nH]2)CC1.
What is the InChIKey of methyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate?
The InChIKey is WBYHMTMCKSFYKU-WBOYZSQCSA-N. The full InChI is InChI=1S/C46H54N8O6/c1-59-45(57)47-33-17-11-29(12-18-33)43(55)53-23-3-5-39(53)41-49-35-21-15-31(25-37(35)51-41)27-7-9-28(10-8-27)32-16-22-36-38(26-32)52-42(50-36)40-6-4-24-54(40)44(56)30-13-19-34(20-14-30)48-46(58)60-2/h7-10,15-16,21-22,25-26,29-30,33-34,39-40H,3-6,11-14,17-20,23-24H2,1-2H3,(H,47,57)(H,48,58)(H,49,51)(H,50,52)/t29?,30?,33?,34?,39-,40-/m0/s1.
What are the key properties of methyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate?
methyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate has a molecular weight of 814.99 g/mol, XLogP of 7.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(2S)-2-[6-[4-[2-[(2S)-1-[4-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate is sourced from PubChem (CID 53378414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).