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

C46H56FN9O8 — CID 59616932

IUPACmethyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6C[C@H](O)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(F)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C46H56FN9O8/c1-23(2)39(52-45(61)63-5)43(59)54-21-29(57)19-37(54)41-48-31-13-7-25(17-33(31)50-41)35-15-16-36(56(35)28-11-9-27(47)10-12-28)26-8-14-32-34(18-26)51-42(49-32)38-20-30(58)22-55(38)44(60)40(24(3)4)53-46(62)64-6/h7-14,17-18,23-24,29-30,35-40,57-58H,15-16,19-22H2,1-6H3,(H,48,50)(H,49,51)(H,52,61)(H,53,62)/t29-,30-,35+,36+,37-,38-,39-,40-/m0/s1
InChIKeyXDAIXXCXRDZQSD-RGDFERHLSA-N
MW882.01 g/mol
LogP5.69
Rot. Bonds11

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

methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59616932) has the molecular formula C46H56FN9O8 and a molecular weight of 882.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59616932
Molecular FormulaC46H56FN9O8
Molecular Weight882.01 g/mol
Exact Mass881.42
IUPAC Namemethyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6C[C@H](O)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(F)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C46H56FN9O8/c1-23(2)39(52-45(61)63-5)43(59)54-21-29(57)19-37(54)41-48-31-13-7-25(17-33(31)50-41)35-15-16-36(56(35)28-11-9-27(47)10-12-28)26-8-14-32-34(18-26)51-42(49-32)38-20-30(58)22-55(38)44(60)40(24(3)4)53-46(62)64-6/h7-14,17-18,23-24,29-30,35-40,57-58H,15-16,19-22H2,1-6H3,(H,48,50)(H,49,51)(H,52,61)(H,53,62)/t29-,30-,35+,36+,37-,38-,39-,40-/m0/s1
InChIKeyXDAIXXCXRDZQSD-RGDFERHLSA-N
XLogP5.69
TPSA218.34 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500882.01
LogP ≤ 55.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate 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 methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59616932) is methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6C[C@H](O)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(F)cc3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XDAIXXCXRDZQSD-RGDFERHLSA-N. The full InChI is InChI=1S/C46H56FN9O8/c1-23(2)39(52-45(61)63-5)43(59)54-21-29(57)19-37(54)41-48-31-13-7-25(17-33(31)50-41)35-15-16-36(56(35)28-11-9-27(47)10-12-28)26-8-14-32-34(18-26)51-42(49-32)38-20-30(58)22-55(38)44(60)40(24(3)4)53-46(62)64-6/h7-14,17-18,23-24,29-30,35-40,57-58H,15-16,19-22H2,1-6H3,(H,48,50)(H,49,51)(H,52,61)(H,53,62)/t29-,30-,35+,36+,37-,38-,39-,40-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 882.01 g/mol, XLogP of 5.69, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59616932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).