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

C57H70N10O6 — CID 58226687

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-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([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCC(c5ccccc5)CC4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C57H70N10O6/c1-34(2)50(62-56(70)72-5)54(68)65-28-10-14-48(65)52-58-42-22-16-38(32-44(42)60-52)46-24-25-47(67(46)41-20-18-40(19-21-41)64-30-26-37(27-31-64)36-12-8-7-9-13-36)39-17-23-43-45(33-39)61-53(59-43)49-15-11-29-66(49)55(69)51(35(3)4)63-57(71)73-6/h7-9,12-13,16-23,32-35,37,46-51H,10-11,14-15,24-31H2,1-6H3,(H,58,60)(H,59,61)(H,62,70)(H,63,71)/t46-,47-,48+,49+,50+,51+/m1/s1
InChIKeyWRQXJHSPVKHRCR-KQTWMWABSA-N
MW991.25 g/mol
LogP9.99
Rot. Bonds13

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

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58226687) has the molecular formula C57H70N10O6 and a molecular weight of 991.25 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58226687
Molecular FormulaC57H70N10O6
Molecular Weight991.25 g/mol
Exact Mass990.55
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-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([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCC(c5ccccc5)CC4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C57H70N10O6/c1-34(2)50(62-56(70)72-5)54(68)65-28-10-14-48(65)52-58-42-22-16-38(32-44(42)60-52)46-24-25-47(67(46)41-20-18-40(19-21-41)64-30-26-37(27-31-64)36-12-8-7-9-13-36)39-17-23-43-45(33-39)61-53(59-43)49-15-11-29-66(49)55(69)51(35(3)4)63-57(71)73-6/h7-9,12-13,16-23,32-35,37,46-51H,10-11,14-15,24-31H2,1-6H3,(H,58,60)(H,59,61)(H,62,70)(H,63,71)/t46-,47-,48+,49+,50+,51+/m1/s1
InChIKeyWRQXJHSPVKHRCR-KQTWMWABSA-N
XLogP9.99
TPSA181.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.25
LogP ≤ 59.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-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)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-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-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58226687) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-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-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-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-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-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([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCC(c5ccccc5)CC4)cc3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WRQXJHSPVKHRCR-KQTWMWABSA-N. The full InChI is InChI=1S/C57H70N10O6/c1-34(2)50(62-56(70)72-5)54(68)65-28-10-14-48(65)52-58-42-22-16-38(32-44(42)60-52)46-24-25-47(67(46)41-20-18-40(19-21-41)64-30-26-37(27-31-64)36-12-8-7-9-13-36)39-17-23-43-45(33-39)61-53(59-43)49-15-11-29-66(49)55(69)51(35(3)4)63-57(71)73-6/h7-9,12-13,16-23,32-35,37,46-51H,10-11,14-15,24-31H2,1-6H3,(H,58,60)(H,59,61)(H,62,70)(H,63,71)/t46-,47-,48+,49+,50+,51+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 991.25 g/mol, XLogP of 9.99, 13 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)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58226687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).