2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide

C132H161ClF3N21O14 — CID 167595954

IUPAC2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)C2CC(O)CN2C(=O)C(N)CCc2ccccc2)ccc1CN.COc1cc(CNC(=O)C2CC(c3ccccc3)CN2C(=O)C(N)CCc2ccccc2)ccc1CN.Cn1nnc2cc(CCC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCc3ccccc3)ccc21.NCc1ccc(CCC(=O)C2CC(Cc3ccc(Cl)cc3)CN2C(=O)C(N)CCc2ccccc2)cc1.NCc1ccc(CNC(=O)C2CC(O)CN2C(=O)C(N)CCc2ccccc2)cn1
InChIInChI=1S/C31H36ClN3O2.C30H36N4O3.C25H28F3N5O2.C24H32N4O4.C22H29N5O3/c32-27-14-10-24(11-15-27)18-26-19-29(30(36)17-13-23-6-8-25(20-33)9-7-23)35(21-26)31(37)28(34)16-12-22-4-2-1-3-5-22;1-37-28-16-22(12-14-24(28)18-31)19-33-29(35)27-17-25(23-10-6-3-7-11-23)20-34(27)30(36)26(32)15-13-21-8-4-2-5-9-21;1-32-21-11-8-17(13-20(21)30-31-32)9-12-23(34)22-14-18(25(26,27)28)15-33(22)24(35)19(29)10-7-16-5-3-2-4-6-16;1-32-22-11-17(7-9-18(22)13-25)14-27-23(30)21-12-19(29)15-28(21)24(31)20(26)10-8-16-5-3-2-4-6-16;23-11-17-8-6-16(12-25-17)13-26-21(29)20-10-18(28)14-27(20)22(30)19(24)9-7-15-4-2-1-3-5-15/h1-11,14-15,26,28-29H,12-13,16-21,33-34H2;2-12,14,16,25-27H,13,15,17-20,31-32H2,1H3,(H,33,35);2-6,8,11,13,18-19,22H,7,9-10,12,14-15,29H2,1H3;2-7,9,11,19-21,29H,8,10,12-15,25-26H2,1H3,(H,27,30);1-6,8,12,18-20,28H,7,9-11,13-14,23-24H2,(H,26,29)
InChIKeyJBLUTMGNBFKSNY-UHFFFAOYSA-N
MW2358.32 g/mol
LogP11.82
Rot. Bonds46

About 2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide

2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 167595954) has the molecular formula C132H161ClF3N21O14 and a molecular weight of 2358.32 g/mol. Its IUPAC name is 2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
PubChem CID167595954
Molecular FormulaC132H161ClF3N21O14
Molecular Weight2358.32 g/mol
Exact Mass2356.22
IUPAC Name2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)C2CC(O)CN2C(=O)C(N)CCc2ccccc2)ccc1CN.COc1cc(CNC(=O)C2CC(c3ccccc3)CN2C(=O)C(N)CCc2ccccc2)ccc1CN.Cn1nnc2cc(CCC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCc3ccccc3)ccc21.NCc1ccc(CCC(=O)C2CC(Cc3ccc(Cl)cc3)CN2C(=O)C(N)CCc2ccccc2)cc1.NCc1ccc(CNC(=O)C2CC(O)CN2C(=O)C(N)CCc2ccccc2)cn1
InChIInChI=1S/C31H36ClN3O2.C30H36N4O3.C25H28F3N5O2.C24H32N4O4.C22H29N5O3/c32-27-14-10-24(11-15-27)18-26-19-29(30(36)17-13-23-6-8-25(20-33)9-7-23)35(21-26)31(37)28(34)16-12-22-4-2-1-3-5-22;1-37-28-16-22(12-14-24(28)18-31)19-33-29(35)27-17-25(23-10-6-3-7-11-23)20-34(27)30(36)26(32)15-13-21-8-4-2-5-9-21;1-32-21-11-8-17(13-20(21)30-31-32)9-12-23(34)22-14-18(25(26,27)28)15-33(22)24(35)19(29)10-7-16-5-3-2-4-6-16;1-32-22-11-17(7-9-18(22)13-25)14-27-23(30)21-12-19(29)15-28(21)24(31)20(26)10-8-16-5-3-2-4-6-16;23-11-17-8-6-16(12-25-17)13-26-21(29)20-10-18(28)14-27(20)22(30)19(24)9-7-15-4-2-1-3-5-15/h1-11,14-15,26,28-29H,12-13,16-21,33-34H2;2-12,14,16,25-27H,13,15,17-20,31-32H2,1H3,(H,33,35);2-6,8,11,13,18-19,22H,7,9-10,12,14-15,29H2,1H3;2-7,9,11,19-21,29H,8,10,12-15,25-26H2,1H3,(H,27,30);1-6,8,12,18-20,28H,7,9-11,13-14,23-24H2,(H,26,29)
InChIKeyJBLUTMGNBFKSNY-UHFFFAOYSA-N
XLogP11.82
TPSA559.69 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds46
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002358.32
LogP ≤ 511.82
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Analyze 2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of 2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide (CID 167595954) is 2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for 2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for 2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide is COc1cc(CNC(=O)C2CC(O)CN2C(=O)C(N)CCc2ccccc2)ccc1CN.COc1cc(CNC(=O)C2CC(c3ccccc3)CN2C(=O)C(N)CCc2ccccc2)ccc1CN.Cn1nnc2cc(CCC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCc3ccccc3)ccc21.NCc1ccc(CCC(=O)C2CC(Cc3ccc(Cl)cc3)CN2C(=O)C(N)CCc2ccccc2)cc1.NCc1ccc(CNC(=O)C2CC(O)CN2C(=O)C(N)CCc2ccccc2)cn1.
What is the InChIKey of 2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is JBLUTMGNBFKSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O2.C30H36N4O3.C25H28F3N5O2.C24H32N4O4.C22H29N5O3/c32-27-14-10-24(11-15-27)18-26-19-29(30(36)17-13-23-6-8-25(20-33)9-7-23)35(21-26)31(37)28(34)16-12-22-4-2-1-3-5-22;1-37-28-16-22(12-14-24(28)18-31)19-33-29(35)27-17-25(23-10-6-3-7-11-23)20-34(27)30(36)26(32)15-13-21-8-4-2-5-9-21;1-32-21-11-8-17(13-20(21)30-31-32)9-12-23(34)22-14-18(25(26,27)28)15-33(22)24(35)19(29)10-7-16-5-3-2-4-6-16;1-32-22-11-17(7-9-18(22)13-25)14-27-23(30)21-12-19(29)15-28(21)24(31)20(26)10-8-16-5-3-2-4-6-16;23-11-17-8-6-16(12-25-17)13-26-21(29)20-10-18(28)14-27(20)22(30)19(24)9-7-15-4-2-1-3-5-15/h1-11,14-15,26,28-29H,12-13,16-21,33-34H2;2-12,14,16,25-27H,13,15,17-20,31-32H2,1H3,(H,33,35);2-6,8,11,13,18-19,22H,7,9-10,12,14-15,29H2,1H3;2-7,9,11,19-21,29H,8,10,12-15,25-26H2,1H3,(H,27,30);1-6,8,12,18-20,28H,7,9-11,13-14,23-24H2,(H,26,29).
What are the key properties of 2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide?
2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 2358.32 g/mol, XLogP of 11.82, 46 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[3-[4-(aminomethyl)phenyl]propanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one;2-amino-1-[2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide;N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-phenylpyrrolidine-2-carboxamide;N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 167595954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).