methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C53H62F4N10O6S — CID 129198466

IUPACmethyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(Cc1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)CNC(=O)OC)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccc(C)s5)CC4)c(F)c3)cc2[nH]1)C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C53H62F4N10O6S/c1-7-16-65(51(69)48(28(2)3)63-53(71)73-6)27-46-59-38-22-32(34(54)24-40(38)60-46)42-11-12-43(67(42)31-20-36(56)49(37(57)21-31)64-18-14-30(15-19-64)45-13-10-29(4)74-45)33-23-39-41(25-35(33)55)62-50(61-39)44-9-8-17-66(44)47(68)26-58-52(70)72-5/h10,13,20-25,28,30,42-44,48H,7-9,11-12,14-19,26-27H2,1-6H3,(H,58,70)(H,59,60)(H,61,62)(H,63,71)/t42-,43-,44+,48?/m1/s1
InChIKeyWAVZLKFGACATHQ-UCMVTQOISA-N
MW1043.20 g/mol
LogP9.97
Rot. Bonds15

About methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129198466) has the molecular formula C53H62F4N10O6S and a molecular weight of 1043.20 g/mol. Its IUPAC name is methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID129198466
Molecular FormulaC53H62F4N10O6S
Molecular Weight1043.20 g/mol
Exact Mass1042.45
IUPAC Namemethyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(Cc1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)CNC(=O)OC)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccc(C)s5)CC4)c(F)c3)cc2[nH]1)C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C53H62F4N10O6S/c1-7-16-65(51(69)48(28(2)3)63-53(71)73-6)27-46-59-38-22-32(34(54)24-40(38)60-46)42-11-12-43(67(42)31-20-36(56)49(37(57)21-31)64-18-14-30(15-19-64)45-13-10-29(4)74-45)33-23-39-41(25-35(33)55)62-50(61-39)44-9-8-17-66(44)47(68)26-58-52(70)72-5/h10,13,20-25,28,30,42-44,48H,7-9,11-12,14-19,26-27H2,1-6H3,(H,58,70)(H,59,60)(H,61,62)(H,63,71)/t42-,43-,44+,48?/m1/s1
InChIKeyWAVZLKFGACATHQ-UCMVTQOISA-N
XLogP9.97
TPSA181.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.20
LogP ≤ 59.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-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-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129198466) is methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(Cc1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)CNC(=O)OC)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccc(C)s5)CC4)c(F)c3)cc2[nH]1)C(=O)C(NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WAVZLKFGACATHQ-UCMVTQOISA-N. The full InChI is InChI=1S/C53H62F4N10O6S/c1-7-16-65(51(69)48(28(2)3)63-53(71)73-6)27-46-59-38-22-32(34(54)24-40(38)60-46)42-11-12-43(67(42)31-20-36(56)49(37(57)21-31)64-18-14-30(15-19-64)45-13-10-29(4)74-45)33-23-39-41(25-35(33)55)62-50(61-39)44-9-8-17-66(44)47(68)26-58-52(70)72-5/h10,13,20-25,28,30,42-44,48H,7-9,11-12,14-19,26-27H2,1-6H3,(H,58,70)(H,59,60)(H,61,62)(H,63,71)/t42-,43-,44+,48?/m1/s1.
What are the key properties of methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1043.20 g/mol, XLogP of 9.97, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129198466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).