4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C124H155ClF3N31O13 — CID 167592854

IUPAC4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCC(=O)NC1CC(C(=O)NCc2ccc3c(c2)nnn3C)N(C(=O)C(N)CCc2ccccc2)C1.CC(=O)NC1CC(C(=O)NCc2ccnc(N)c2)N(C(=O)C(N)CCc2ccccc2)C1.Cn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21.Cn1nnc2cc(CNC(=O)C3CC(N)CN3C(=O)C(N)CCc3ccccc3)ccc21.NCc1ccc(CNC(=O)C2CC(Cc3cccc(Cl)c3)CN2C(=O)C(N)CCc2ccccc2)cc1
InChIInChI=1S/C30H35ClN4O2.C25H31N7O3.C23H30F3N7O3.C23H29N7O2.C23H30N6O3/c31-26-8-4-7-24(16-26)15-25-17-28(29(36)34-19-23-11-9-22(18-32)10-12-23)35(20-25)30(37)27(33)14-13-21-5-2-1-3-6-21;1-16(33)28-19-13-23(24(34)27-14-18-9-11-22-21(12-18)29-30-31(22)2)32(15-19)25(35)20(26)10-8-17-6-4-3-5-7-17;1-31-18-6-4-14(10-17(18)29-30-31)12-28-21(35)19-11-15(23(24,25)26)13-33(19)22(36)16(27)5-7-20(34)32-8-2-3-9-32;1-29-20-10-8-16(11-19(20)27-28-29)13-26-22(31)21-12-17(24)14-30(21)23(32)18(25)9-7-15-5-3-2-4-6-15;1-15(30)28-18-12-20(22(31)27-13-17-9-10-26-21(25)11-17)29(14-18)23(32)19(24)8-7-16-5-3-2-4-6-16/h1-12,16,25,27-28H,13-15,17-20,32-33H2,(H,34,36);3-7,9,11-12,19-20,23H,8,10,13-15,26H2,1-2H3,(H,27,34)(H,28,33);4,6,10,15-16,19H,2-3,5,7-9,11-13,27H2,1H3,(H,28,35);2-6,8,10-11,17-18,21H,7,9,12-14,24-25H2,1H3,(H,26,31);2-6,9-11,18-20H,7-8,12-14,24H2,1H3,(H2,25,26)(H,27,31)(H,28,30)
InChIKeyIQRPOQHTCNQZAZ-UHFFFAOYSA-N
MW2380.25 g/mol
LogP6.40
Rot. Bonds40

About 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 167592854) has the molecular formula C124H155ClF3N31O13 and a molecular weight of 2380.25 g/mol. Its IUPAC name is 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID167592854
Molecular FormulaC124H155ClF3N31O13
Molecular Weight2380.25 g/mol
Exact Mass2378.21
IUPAC Name4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCC(=O)NC1CC(C(=O)NCc2ccc3c(c2)nnn3C)N(C(=O)C(N)CCc2ccccc2)C1.CC(=O)NC1CC(C(=O)NCc2ccnc(N)c2)N(C(=O)C(N)CCc2ccccc2)C1.Cn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21.Cn1nnc2cc(CNC(=O)C3CC(N)CN3C(=O)C(N)CCc3ccccc3)ccc21.NCc1ccc(CNC(=O)C2CC(Cc3cccc(Cl)c3)CN2C(=O)C(N)CCc2ccccc2)cc1
InChIInChI=1S/C30H35ClN4O2.C25H31N7O3.C23H30F3N7O3.C23H29N7O2.C23H30N6O3/c31-26-8-4-7-24(16-26)15-25-17-28(29(36)34-19-23-11-9-22(18-32)10-12-23)35(20-25)30(37)27(33)14-13-21-5-2-1-3-6-21;1-16(33)28-19-13-23(24(34)27-14-18-9-11-22-21(12-18)29-30-31(22)2)32(15-19)25(35)20(26)10-8-17-6-4-3-5-7-17;1-31-18-6-4-14(10-17(18)29-30-31)12-28-21(35)19-11-15(23(24,25)26)13-33(19)22(36)16(27)5-7-20(34)32-8-2-3-9-32;1-29-20-10-8-16(11-19(20)27-28-29)13-26-22(31)21-12-17(24)14-30(21)23(32)18(25)9-7-15-5-3-2-4-6-15;1-15(30)28-18-12-20(22(31)27-13-17-9-10-26-21(25)11-17)29(14-18)23(32)19(24)8-7-16-5-3-2-4-6-16/h1-12,16,25,27-28H,13-15,17-20,32-33H2,(H,34,36);3-7,9,11-12,19-20,23H,8,10,13-15,26H2,1-2H3,(H,27,34)(H,28,33);4,6,10,15-16,19H,2-3,5,7-9,11-13,27H2,1H3,(H,28,35);2-6,8,10-11,17-18,21H,7,9,12-14,24-25H2,1H3,(H,26,31);2-6,9-11,18-20H,7-8,12-14,24H2,1H3,(H2,25,26)(H,27,31)(H,28,30)
InChIKeyIQRPOQHTCNQZAZ-UHFFFAOYSA-N
XLogP6.40
TPSA638.74 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds40
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002380.25
LogP ≤ 56.40
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Analyze 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 167592854) is 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is CC(=O)NC1CC(C(=O)NCc2ccc3c(c2)nnn3C)N(C(=O)C(N)CCc2ccccc2)C1.CC(=O)NC1CC(C(=O)NCc2ccnc(N)c2)N(C(=O)C(N)CCc2ccccc2)C1.Cn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21.Cn1nnc2cc(CNC(=O)C3CC(N)CN3C(=O)C(N)CCc3ccccc3)ccc21.NCc1ccc(CNC(=O)C2CC(Cc3cccc(Cl)c3)CN2C(=O)C(N)CCc2ccccc2)cc1.
What is the InChIKey of 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is IQRPOQHTCNQZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O2.C25H31N7O3.C23H30F3N7O3.C23H29N7O2.C23H30N6O3/c31-26-8-4-7-24(16-26)15-25-17-28(29(36)34-19-23-11-9-22(18-32)10-12-23)35(20-25)30(37)27(33)14-13-21-5-2-1-3-6-21;1-16(33)28-19-13-23(24(34)27-14-18-9-11-22-21(12-18)29-30-31(22)2)32(15-19)25(35)20(26)10-8-17-6-4-3-5-7-17;1-31-18-6-4-14(10-17(18)29-30-31)12-28-21(35)19-11-15(23(24,25)26)13-33(19)22(36)16(27)5-7-20(34)32-8-2-3-9-32;1-29-20-10-8-16(11-19(20)27-28-29)13-26-22(31)21-12-17(24)14-30(21)23(32)18(25)9-7-15-5-3-2-4-6-15;1-15(30)28-18-12-20(22(31)27-13-17-9-10-26-21(25)11-17)29(14-18)23(32)19(24)8-7-16-5-3-2-4-6-16/h1-12,16,25,27-28H,13-15,17-20,32-33H2,(H,34,36);3-7,9,11-12,19-20,23H,8,10,13-15,26H2,1-2H3,(H,27,34)(H,28,33);4,6,10,15-16,19H,2-3,5,7-9,11-13,27H2,1H3,(H,28,35);2-6,8,10-11,17-18,21H,7,9,12-14,24-25H2,1H3,(H,26,31);2-6,9-11,18-20H,7-8,12-14,24H2,1H3,(H2,25,26)(H,27,31)(H,28,30).
What are the key properties of 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 2380.25 g/mol, XLogP of 6.40, 40 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-amino-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167592854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).