methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C49H60FN7O8 — CID 59616760

IUPACmethyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc3)n2-c2ccc(F)cc2C)cc1)C(C)(C)C
InChIInChI=1S/C49H60FN7O8/c1-29-28-32(50)18-23-35(29)57-36(30-14-19-33(20-15-30)51-42(58)38-12-10-26-55(38)44(60)40(48(2,3)4)53-46(62)64-8)24-25-37(57)31-16-21-34(22-17-31)52-43(59)39-13-11-27-56(39)45(61)41(49(5,6)7)54-47(63)65-9/h14-25,28,38-41H,10-13,26-27H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40+,41+/m0/s1
InChIKeyCNTGFCZOPHJFCD-LETRWZBTSA-N
MW894.06 g/mol
LogP7.66
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59616760) has the molecular formula C49H60FN7O8 and a molecular weight of 894.06 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID59616760
Molecular FormulaC49H60FN7O8
Molecular Weight894.06 g/mol
Exact Mass893.45
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc3)n2-c2ccc(F)cc2C)cc1)C(C)(C)C
InChIInChI=1S/C49H60FN7O8/c1-29-28-32(50)18-23-35(29)57-36(30-14-19-33(20-15-30)51-42(58)38-12-10-26-55(38)44(60)40(48(2,3)4)53-46(62)64-8)24-25-37(57)31-16-21-34(22-17-31)52-43(59)39-13-11-27-56(39)45(61)41(49(5,6)7)54-47(63)65-9/h14-25,28,38-41H,10-13,26-27H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40+,41+/m0/s1
InChIKeyCNTGFCZOPHJFCD-LETRWZBTSA-N
XLogP7.66
TPSA180.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.06
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-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)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59616760) is methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc3)n2-c2ccc(F)cc2C)cc1)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CNTGFCZOPHJFCD-LETRWZBTSA-N. The full InChI is InChI=1S/C49H60FN7O8/c1-29-28-32(50)18-23-35(29)57-36(30-14-19-33(20-15-30)51-42(58)38-12-10-26-55(38)44(60)40(48(2,3)4)53-46(62)64-8)24-25-37(57)31-16-21-34(22-17-31)52-43(59)39-13-11-27-56(39)45(61)41(49(5,6)7)54-47(63)65-9/h14-25,28,38-41H,10-13,26-27H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40+,41+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 894.06 g/mol, XLogP of 7.66, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-fluoro-2-methylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59616760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).