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

C51H64FN9O7 — CID 58403882

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(OC4CCCC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C51H64FN9O7/c1-28(2)44(57-50(64)66-5)48(62)59-23-9-13-41(59)46-53-35-18-15-30(25-37(35)55-46)39-20-21-40(61(39)32-17-22-43(34(52)27-32)68-33-11-7-8-12-33)31-16-19-36-38(26-31)56-47(54-36)42-14-10-24-60(42)49(63)45(29(3)4)58-51(65)67-6/h15-19,22,25-29,33,39-42,44-45H,7-14,20-21,23-24H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t39-,40-,41+,42?,44+,45+/m1/s1
InChIKeyMSMDJYHFCPJIMU-LGFMEWQSSA-N
MW934.13 g/mol
LogP9.07
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58403882) has the molecular formula C51H64FN9O7 and a molecular weight of 934.13 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58403882
Molecular FormulaC51H64FN9O7
Molecular Weight934.13 g/mol
Exact Mass933.49
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(OC4CCCC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C51H64FN9O7/c1-28(2)44(57-50(64)66-5)48(62)59-23-9-13-41(59)46-53-35-18-15-30(25-37(35)55-46)39-20-21-40(61(39)32-17-22-43(34(52)27-32)68-33-11-7-8-12-33)31-16-19-36-38(26-31)56-47(54-36)42-14-10-24-60(42)49(63)45(29(3)4)58-51(65)67-6/h15-19,22,25-29,33,39-42,44-45H,7-14,20-21,23-24H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t39-,40-,41+,42?,44+,45+/m1/s1
InChIKeyMSMDJYHFCPJIMU-LGFMEWQSSA-N
XLogP9.07
TPSA187.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.13
LogP ≤ 59.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58403882) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)N1CCCC1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(OC4CCCC4)c(F)c3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MSMDJYHFCPJIMU-LGFMEWQSSA-N. The full InChI is InChI=1S/C51H64FN9O7/c1-28(2)44(57-50(64)66-5)48(62)59-23-9-13-41(59)46-53-35-18-15-30(25-37(35)55-46)39-20-21-40(61(39)32-17-22-43(34(52)27-32)68-33-11-7-8-12-33)31-16-19-36-38(26-31)56-47(54-36)42-14-10-24-60(42)49(63)45(29(3)4)58-51(65)67-6/h15-19,22,25-29,33,39-42,44-45H,7-14,20-21,23-24H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t39-,40-,41+,42?,44+,45+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 934.13 g/mol, XLogP of 9.07, 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)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58403882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).