[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid

C45H55FN10O6 — CID 66629328

IUPAC[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)N3c3ccnc(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C45H55FN10O6/c1-24(2)38(52-44(59)62-6)42(57)54-19-7-9-35(54)40-48-29-13-11-26(21-31(29)50-40)33-15-16-34(56(33)28-17-18-47-37(46)23-28)27-12-14-30-32(22-27)51-41(49-30)36-10-8-20-55(36)43(58)39(25(3)4)53(5)45(60)61/h11-14,17-18,21-25,33-36,38-39H,7-10,15-16,19-20H2,1-6H3,(H,48,50)(H,49,51)(H,52,59)(H,60,61)/t33-,34-,35+,36+,38+,39+/m1/s1
InChIKeySAQJVTNDCOZXSI-FEGCUPJESA-N
MW851.00 g/mol
LogP7.40
Rot. Bonds11

About [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid

[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid (PubChem CID 66629328) has the molecular formula C45H55FN10O6 and a molecular weight of 851.00 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid
PubChem CID66629328
Molecular FormulaC45H55FN10O6
Molecular Weight851.00 g/mol
Exact Mass850.43
IUPAC Name[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)N3c3ccnc(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C45H55FN10O6/c1-24(2)38(52-44(59)62-6)42(57)54-19-7-9-35(54)40-48-29-13-11-26(21-31(29)50-40)33-15-16-34(56(33)28-17-18-47-37(46)23-28)27-12-14-30-32(22-27)51-41(49-30)36-10-8-20-55(36)43(58)39(25(3)4)53(5)45(60)61/h11-14,17-18,21-25,33-36,38-39H,7-10,15-16,19-20H2,1-6H3,(H,48,50)(H,49,51)(H,52,59)(H,60,61)/t33-,34-,35+,36+,38+,39+/m1/s1
InChIKeySAQJVTNDCOZXSI-FEGCUPJESA-N
XLogP7.40
TPSA192.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.00
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid (CID 66629328) is [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)N3c3ccnc(F)c3)cc2[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid?
The InChIKey is SAQJVTNDCOZXSI-FEGCUPJESA-N. The full InChI is InChI=1S/C45H55FN10O6/c1-24(2)38(52-44(59)62-6)42(57)54-19-7-9-35(54)40-48-29-13-11-26(21-31(29)50-40)33-15-16-34(56(33)28-17-18-47-37(46)23-28)27-12-14-30-32(22-27)51-41(49-30)36-10-8-20-55(36)43(58)39(25(3)4)53(5)45(60)61/h11-14,17-18,21-25,33-36,38-39H,7-10,15-16,19-20H2,1-6H3,(H,48,50)(H,49,51)(H,52,59)(H,60,61)/t33-,34-,35+,36+,38+,39+/m1/s1.
What are the key properties of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid?
[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid has a molecular weight of 851.00 g/mol, XLogP of 7.40, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-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]-methylcarbamic acid is sourced from PubChem (CID 66629328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).