1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C35H48F3N7O5 — CID 56651614

IUPAC1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N[C@@H](CC(=O)N1CCCC1C#N)Cc1cc(F)c(F)cc1F)C(C)C
InChIInChI=1S/C35H48F3N7O5/c1-19(2)30(40)34(49)44-12-6-10-28(44)33(48)42-31(20(3)4)35(50)45-13-7-9-27(45)32(47)41-22(14-21-15-25(37)26(38)17-24(21)36)16-29(46)43-11-5-8-23(43)18-39/h15,17,19-20,22-23,27-28,30-31H,5-14,16,40H2,1-4H3,(H,41,47)(H,42,48)/t22-,23?,27?,28?,30?,31?/m1/s1
InChIKeyIBPZWZKWJZJURA-PBCGOSOSSA-N
MW703.81 g/mol
LogP2.14
Rot. Bonds12

About 1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 56651614) has the molecular formula C35H48F3N7O5 and a molecular weight of 703.81 g/mol. Its IUPAC name is 1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID56651614
Molecular FormulaC35H48F3N7O5
Molecular Weight703.81 g/mol
Exact Mass703.37
IUPAC Name1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N[C@@H](CC(=O)N1CCCC1C#N)Cc1cc(F)c(F)cc1F)C(C)C
InChIInChI=1S/C35H48F3N7O5/c1-19(2)30(40)34(49)44-12-6-10-28(44)33(48)42-31(20(3)4)35(50)45-13-7-9-27(45)32(47)41-22(14-21-15-25(37)26(38)17-24(21)36)16-29(46)43-11-5-8-23(43)18-39/h15,17,19-20,22-23,27-28,30-31H,5-14,16,40H2,1-4H3,(H,41,47)(H,42,48)/t22-,23?,27?,28?,30?,31?/m1/s1
InChIKeyIBPZWZKWJZJURA-PBCGOSOSSA-N
XLogP2.14
TPSA168.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.81
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 56651614) is 1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N[C@@H](CC(=O)N1CCCC1C#N)Cc1cc(F)c(F)cc1F)C(C)C.
What is the InChIKey of 1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is IBPZWZKWJZJURA-PBCGOSOSSA-N. The full InChI is InChI=1S/C35H48F3N7O5/c1-19(2)30(40)34(49)44-12-6-10-28(44)33(48)42-31(20(3)4)35(50)45-13-7-9-27(45)32(47)41-22(14-21-15-25(37)26(38)17-24(21)36)16-29(46)43-11-5-8-23(43)18-39/h15,17,19-20,22-23,27-28,30-31H,5-14,16,40H2,1-4H3,(H,41,47)(H,42,48)/t22-,23?,27?,28?,30?,31?/m1/s1.
What are the key properties of 1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 703.81 g/mol, XLogP of 2.14, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methylbutanoyl)-N-[1-[2-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56651614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).