methyl N-[(2S)-1-[(2S)-2-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H54FN7O8 — CID 59616832

IUPACmethyl N-[(2S)-1-[(2S)-2-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccc(-c3cccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)c3)n2-c2ccc(F)cc2)c1)C(C)C
InChIInChI=1S/C46H54FN7O8/c1-27(2)39(50-45(59)61-5)43(57)52-23-9-15-37(52)41(55)48-32-13-7-11-29(25-32)35-21-22-36(54(35)34-19-17-31(47)18-20-34)30-12-8-14-33(26-30)49-42(56)38-16-10-24-53(38)44(58)40(28(3)4)51-46(60)62-6/h7-8,11-14,17-22,25-28,37-40H,9-10,15-16,23-24H2,1-6H3,(H,48,55)(H,49,56)(H,50,59)(H,51,60)/t37-,38-,39-,40-/m0/s1
InChIKeyGJNBNBGVJAMBPR-YKKXUYLKSA-N
MW851.98 g/mol
LogP6.57
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59616832) has the molecular formula C46H54FN7O8 and a molecular weight of 851.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59616832
Molecular FormulaC46H54FN7O8
Molecular Weight851.98 g/mol
Exact Mass851.40
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccc(-c3cccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)c3)n2-c2ccc(F)cc2)c1)C(C)C
InChIInChI=1S/C46H54FN7O8/c1-27(2)39(50-45(59)61-5)43(57)52-23-9-15-37(52)41(55)48-32-13-7-11-29(25-32)35-21-22-36(54(35)34-19-17-31(47)18-20-34)30-12-8-14-33(26-30)49-42(56)38-16-10-24-53(38)44(58)40(28(3)4)51-46(60)62-6/h7-8,11-14,17-22,25-28,37-40H,9-10,15-16,23-24H2,1-6H3,(H,48,55)(H,49,56)(H,50,59)(H,51,60)/t37-,38-,39-,40-/m0/s1
InChIKeyGJNBNBGVJAMBPR-YKKXUYLKSA-N
XLogP6.57
TPSA180.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.98
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]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-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59616832) is methyl N-[(2S)-1-[(2S)-2-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccc(-c3cccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)c3)n2-c2ccc(F)cc2)c1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GJNBNBGVJAMBPR-YKKXUYLKSA-N. The full InChI is InChI=1S/C46H54FN7O8/c1-27(2)39(50-45(59)61-5)43(57)52-23-9-15-37(52)41(55)48-32-13-7-11-29(25-32)35-21-22-36(54(35)34-19-17-31(47)18-20-34)30-12-8-14-33(26-30)49-42(56)38-16-10-24-53(38)44(58)40(28(3)4)51-46(60)62-6/h7-8,11-14,17-22,25-28,37-40H,9-10,15-16,23-24H2,1-6H3,(H,48,55)(H,49,56)(H,50,59)(H,51,60)/t37-,38-,39-,40-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 851.98 g/mol, XLogP of 6.57, 13 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-[[3-[1-(4-fluorophenyl)-5-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59616832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).