methyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H53N9O8 — CID 127051421

IUPACmethyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIInChI=1S/C44H53N9O8/c1-23(2)35(50-43(57)60-6)40(54)52-18-8-9-33(52)39-47-31-17-15-28-19-27(14-16-30(28)37(31)49-39)25-10-12-26(13-11-25)32-21-45-38(48-32)34-20-29(46-42(56)59-5)22-53(34)41(55)36(24(3)4)51-44(58)61-7/h10-17,19,21,23-24,29,33-36H,8-9,18,20,22H2,1-7H3,(H,45,48)(H,46,56)(H,47,49)(H,50,57)(H,51,58)/t29-,33+,34+,35+,36+/m1/s1
InChIKeyGEGMQEJODXOPEI-TWAWQFONSA-N
MW835.96 g/mol
LogP6.20
Rot. Bonds11

About methyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 127051421) has the molecular formula C44H53N9O8 and a molecular weight of 835.96 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID127051421
Molecular FormulaC44H53N9O8
Molecular Weight835.96 g/mol
Exact Mass835.40
IUPAC Namemethyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIInChI=1S/C44H53N9O8/c1-23(2)35(50-43(57)60-6)40(54)52-18-8-9-33(52)39-47-31-17-15-28-19-27(14-16-30(28)37(31)49-39)25-10-12-26(13-11-25)32-21-45-38(48-32)34-20-29(46-42(56)59-5)22-53(34)41(55)36(24(3)4)51-44(58)61-7/h10-17,19,21,23-24,29,33-36H,8-9,18,20,22H2,1-7H3,(H,45,48)(H,46,56)(H,47,49)(H,50,57)(H,51,58)/t29-,33+,34+,35+,36+/m1/s1
InChIKeyGEGMQEJODXOPEI-TWAWQFONSA-N
XLogP6.20
TPSA212.97 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.96
LogP ≤ 56.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 127051421) is methyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GEGMQEJODXOPEI-TWAWQFONSA-N. The full InChI is InChI=1S/C44H53N9O8/c1-23(2)35(50-43(57)60-6)40(54)52-18-8-9-33(52)39-47-31-17-15-28-19-27(14-16-30(28)37(31)49-39)25-10-12-26(13-11-25)32-21-45-38(48-32)34-20-29(46-42(56)59-5)22-53(34)41(55)36(24(3)4)51-44(58)61-7/h10-17,19,21,23-24,29,33-36H,8-9,18,20,22H2,1-7H3,(H,45,48)(H,46,56)(H,47,49)(H,50,57)(H,51,58)/t29-,33+,34+,35+,36+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 835.96 g/mol, XLogP of 6.20, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 127051421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).