methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate

C44H46N12O6 — CID 53378725

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](Cn1cccn1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](Cn6cccn6)NC(=O)OC)[nH]c5c4)cc3)cc2[nH]1
InChIInChI=1S/C44H46N12O6/c1-61-43(59)51-35(25-53-19-5-17-45-53)41(57)55-21-3-7-37(55)39-47-31-15-13-29(23-33(31)49-39)27-9-11-28(12-10-27)30-14-16-32-34(24-30)50-40(48-32)38-8-4-22-56(38)42(58)36(52-44(60)62-2)26-54-20-6-18-46-54/h5-6,9-20,23-24,35-38H,3-4,7-8,21-22,25-26H2,1-2H3,(H,47,49)(H,48,50)(H,51,59)(H,52,60)/t35-,36-,37-,38-/m0/s1
InChIKeyDKPIONRGVGQNEF-ZQWQDMLBSA-N
MW838.93 g/mol
LogP5.34
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate (PubChem CID 53378725) has the molecular formula C44H46N12O6 and a molecular weight of 838.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate
PubChem CID53378725
Molecular FormulaC44H46N12O6
Molecular Weight838.93 g/mol
Exact Mass838.37
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](Cn1cccn1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](Cn6cccn6)NC(=O)OC)[nH]c5c4)cc3)cc2[nH]1
InChIInChI=1S/C44H46N12O6/c1-61-43(59)51-35(25-53-19-5-17-45-53)41(57)55-21-3-7-37(55)39-47-31-15-13-29(23-33(31)49-39)27-9-11-28(12-10-27)30-14-16-32-34(24-30)50-40(48-32)38-8-4-22-56(38)42(58)36(52-44(60)62-2)26-54-20-6-18-46-54/h5-6,9-20,23-24,35-38H,3-4,7-8,21-22,25-26H2,1-2H3,(H,47,49)(H,48,50)(H,51,59)(H,52,60)/t35-,36-,37-,38-/m0/s1
InChIKeyDKPIONRGVGQNEF-ZQWQDMLBSA-N
XLogP5.34
TPSA210.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.93
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate (CID 53378725) is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate is COC(=O)N[C@@H](Cn1cccn1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](Cn6cccn6)NC(=O)OC)[nH]c5c4)cc3)cc2[nH]1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate?
The InChIKey is DKPIONRGVGQNEF-ZQWQDMLBSA-N. The full InChI is InChI=1S/C44H46N12O6/c1-61-43(59)51-35(25-53-19-5-17-45-53)41(57)55-21-3-7-37(55)39-47-31-15-13-29(23-33(31)49-39)27-9-11-28(12-10-27)30-14-16-32-34(24-30)50-40(48-32)38-8-4-22-56(38)42(58)36(52-44(60)62-2)26-54-20-6-18-46-54/h5-6,9-20,23-24,35-38H,3-4,7-8,21-22,25-26H2,1-2H3,(H,47,49)(H,48,50)(H,51,59)(H,52,60)/t35-,36-,37-,38-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate has a molecular weight of 838.93 g/mol, XLogP of 5.34, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate is sourced from PubChem (CID 53378725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).