methyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H52N8O7 — CID 67313079

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c(OC)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C43H52N8O7/c1-23(2)36(48-42(54)57-6)40(52)50-18-8-10-33(50)38-44-29-16-13-25(20-31(29)46-38)26-12-15-28(35(22-26)56-5)27-14-17-30-32(21-27)47-39(45-30)34-11-9-19-51(34)41(53)37(24(3)4)49-43(55)58-7/h12-17,20-24,33-34,36-37H,8-11,18-19H2,1-7H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t33-,34-,36-,37-/m0/s1
InChIKeyPBHKIANPZOQCTM-VEVNFNBLSA-N
MW792.94 g/mol
LogP6.87
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67313079) has the molecular formula C43H52N8O7 and a molecular weight of 792.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67313079
Molecular FormulaC43H52N8O7
Molecular Weight792.94 g/mol
Exact Mass792.40
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c(OC)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C43H52N8O7/c1-23(2)36(48-42(54)57-6)40(52)50-18-8-10-33(50)38-44-29-16-13-25(20-31(29)46-38)26-12-15-28(35(22-26)56-5)27-14-17-30-32(21-27)47-39(45-30)34-11-9-19-51(34)41(53)37(24(3)4)49-43(55)58-7/h12-17,20-24,33-34,36-37H,8-11,18-19H2,1-7H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t33-,34-,36-,37-/m0/s1
InChIKeyPBHKIANPZOQCTM-VEVNFNBLSA-N
XLogP6.87
TPSA183.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67313079) is methyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c(OC)c3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PBHKIANPZOQCTM-VEVNFNBLSA-N. The full InChI is InChI=1S/C43H52N8O7/c1-23(2)36(48-42(54)57-6)40(52)50-18-8-10-33(50)38-44-29-16-13-25(20-31(29)46-38)26-12-15-28(35(22-26)56-5)27-14-17-30-32(21-27)47-39(45-30)34-11-9-19-51(34)41(53)37(24(3)4)49-43(55)58-7/h12-17,20-24,33-34,36-37H,8-11,18-19H2,1-7H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t33-,34-,36-,37-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 792.94 g/mol, XLogP of 6.87, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67313079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).