methyl N-[(2S)-1-[(2S,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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

C44H54N8O8 — CID 58348529

IUPACmethyl N-[(2S)-1-[(2S,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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)N1C[C@H](OC)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@@H](OC)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C44H54N8O8/c1-23(2)37(49-43(55)59-7)41(53)51-21-29(57-5)19-35(51)39-45-31-15-13-27(17-33(31)47-39)25-9-11-26(12-10-25)28-14-16-32-34(18-28)48-40(46-32)36-20-30(58-6)22-52(36)42(54)38(24(3)4)50-44(56)60-8/h9-18,23-24,29-30,35-38H,19-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t29-,30-,35+,36+,37+,38+/m1/s1
InChIKeyKUTOFTUSFDNGMH-XCZJEUTBSA-N
MW822.96 g/mol
LogP6.11
Rot. Bonds12

About methyl N-[(2S)-1-[(2S,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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 58348529) has the molecular formula C44H54N8O8 and a molecular weight of 822.96 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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 CID58348529
Molecular FormulaC44H54N8O8
Molecular Weight822.96 g/mol
Exact Mass822.41
IUPAC Namemethyl N-[(2S)-1-[(2S,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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)N1C[C@H](OC)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@@H](OC)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C44H54N8O8/c1-23(2)37(49-43(55)59-7)41(53)51-21-29(57-5)19-35(51)39-45-31-15-13-27(17-33(31)47-39)25-9-11-26(12-10-25)28-14-16-32-34(18-28)48-40(46-32)36-20-30(58-6)22-52(36)42(54)38(24(3)4)50-44(56)60-8/h9-18,23-24,29-30,35-38H,19-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t29-,30-,35+,36+,37+,38+/m1/s1
InChIKeyKUTOFTUSFDNGMH-XCZJEUTBSA-N
XLogP6.11
TPSA193.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.96
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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 58348529) is methyl N-[(2S)-1-[(2S,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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)N1C[C@H](OC)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@@H](OC)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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 KUTOFTUSFDNGMH-XCZJEUTBSA-N. The full InChI is InChI=1S/C44H54N8O8/c1-23(2)37(49-43(55)59-7)41(53)51-21-29(57-5)19-35(51)39-45-31-15-13-27(17-33(31)47-39)25-9-11-26(12-10-25)28-14-16-32-34(18-28)48-40(46-32)36-20-30(58-6)22-52(36)42(54)38(24(3)4)50-44(56)60-8/h9-18,23-24,29-30,35-38H,19-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t29-,30-,35+,36+,37+,38+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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 822.96 g/mol, XLogP of 6.11, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4R)-4-methoxy-2-[6-[4-[2-[(2S,4R)-4-methoxy-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 58348529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).