4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide

C127H141N27O11 — CID 167597107

IUPAC4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide
SMILESCC(=O)N(Cc1ccccc1)C1CC(C(=O)NCc2ccc3c(c2)nnn3C)N(C(=O)C(N)CCc2ccccc2)C1.CC(=O)N(Cc1cccnc1)C1CC(C(=O)NCc2ccc3c(c2)nnn3C)N(C(=O)C(N)CCc2ccccc2)C1.Cn1nnc2cc(CNC(=O)C3CC(c4ccccc4)CN3C(=O)C(N)CCc3ccccc3)ccc21.Cn1nnc2cc(CNC(=O)C3CC(c4ccccc4Oc4ccccc4)CN3C(=O)C(N)CCc3ccccc3)ccc21
InChIInChI=1S/C35H36N6O3.C32H37N7O3.C31H36N8O3.C29H32N6O2/c1-40-31-19-17-25(20-30(31)38-39-40)22-37-34(42)32-21-26(28-14-8-9-15-33(28)44-27-12-6-3-7-13-27)23-41(32)35(43)29(36)18-16-24-10-4-2-5-11-24;1-22(40)38(20-24-11-7-4-8-12-24)26-18-30(31(41)34-19-25-14-16-29-28(17-25)35-36-37(29)2)39(21-26)32(42)27(33)15-13-23-9-5-3-6-10-23;1-21(40)38(19-24-9-6-14-33-17-24)25-16-29(30(41)34-18-23-11-13-28-27(15-23)35-36-37(28)2)39(20-25)31(42)26(32)12-10-22-7-4-3-5-8-22;1-34-26-15-13-21(16-25(26)32-33-34)18-31-28(36)27-17-23(22-10-6-3-7-11-22)19-35(27)29(37)24(30)14-12-20-8-4-2-5-9-20/h2-15,17,19-20,26,29,32H,16,18,21-23,36H2,1H3,(H,37,42);3-12,14,16-17,26-27,30H,13,15,18-21,33H2,1-2H3,(H,34,41);3-9,11,13-15,17,25-26,29H,10,12,16,18-20,32H2,1-2H3,(H,34,41);2-11,13,15-16,23-24,27H,12,14,17-19,30H2,1H3,(H,31,36)
InChIKeyJFJVHVRZZUEHAK-UHFFFAOYSA-N
MW2221.70 g/mol
LogP12.17
Rot. Bonds38

About 4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide

4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 167597107) has the molecular formula C127H141N27O11 and a molecular weight of 2221.70 g/mol. Its IUPAC name is 4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID167597107
Molecular FormulaC127H141N27O11
Molecular Weight2221.70 g/mol
Exact Mass2220.13
IUPAC Name4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide
SMILESCC(=O)N(Cc1ccccc1)C1CC(C(=O)NCc2ccc3c(c2)nnn3C)N(C(=O)C(N)CCc2ccccc2)C1.CC(=O)N(Cc1cccnc1)C1CC(C(=O)NCc2ccc3c(c2)nnn3C)N(C(=O)C(N)CCc2ccccc2)C1.Cn1nnc2cc(CNC(=O)C3CC(c4ccccc4)CN3C(=O)C(N)CCc3ccccc3)ccc21.Cn1nnc2cc(CNC(=O)C3CC(c4ccccc4Oc4ccccc4)CN3C(=O)C(N)CCc3ccccc3)ccc21
InChIInChI=1S/C35H36N6O3.C32H37N7O3.C31H36N8O3.C29H32N6O2/c1-40-31-19-17-25(20-30(31)38-39-40)22-37-34(42)32-21-26(28-14-8-9-15-33(28)44-27-12-6-3-7-13-27)23-41(32)35(43)29(36)18-16-24-10-4-2-5-11-24;1-22(40)38(20-24-11-7-4-8-12-24)26-18-30(31(41)34-19-25-14-16-29-28(17-25)35-36-37(29)2)39(21-26)32(42)27(33)15-13-23-9-5-3-6-10-23;1-21(40)38(19-24-9-6-14-33-17-24)25-16-29(30(41)34-18-23-11-13-28-27(15-23)35-36-37(28)2)39(20-25)31(42)26(32)12-10-22-7-4-3-5-8-22;1-34-26-15-13-21(16-25(26)32-33-34)18-31-28(36)27-17-23(22-10-6-3-7-11-22)19-35(27)29(37)24(30)14-12-20-8-4-2-5-9-20/h2-15,17,19-20,26,29,32H,16,18,21-23,36H2,1H3,(H,37,42);3-12,14,16-17,26-27,30H,13,15,18-21,33H2,1-2H3,(H,34,41);3-9,11,13-15,17,25-26,29H,10,12,16,18-20,32H2,1-2H3,(H,34,41);2-11,13,15-16,23-24,27H,12,14,17-19,30H2,1H3,(H,31,36)
InChIKeyJFJVHVRZZUEHAK-UHFFFAOYSA-N
XLogP12.17
TPSA487.30 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds38
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002221.70
LogP ≤ 512.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze 4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of 4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide (CID 167597107) is 4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for 4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide is CC(=O)N(Cc1ccccc1)C1CC(C(=O)NCc2ccc3c(c2)nnn3C)N(C(=O)C(N)CCc2ccccc2)C1.CC(=O)N(Cc1cccnc1)C1CC(C(=O)NCc2ccc3c(c2)nnn3C)N(C(=O)C(N)CCc2ccccc2)C1.Cn1nnc2cc(CNC(=O)C3CC(c4ccccc4)CN3C(=O)C(N)CCc3ccccc3)ccc21.Cn1nnc2cc(CNC(=O)C3CC(c4ccccc4Oc4ccccc4)CN3C(=O)C(N)CCc3ccccc3)ccc21.
What is the InChIKey of 4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is JFJVHVRZZUEHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O3.C32H37N7O3.C31H36N8O3.C29H32N6O2/c1-40-31-19-17-25(20-30(31)38-39-40)22-37-34(42)32-21-26(28-14-8-9-15-33(28)44-27-12-6-3-7-13-27)23-41(32)35(43)29(36)18-16-24-10-4-2-5-11-24;1-22(40)38(20-24-11-7-4-8-12-24)26-18-30(31(41)34-19-25-14-16-29-28(17-25)35-36-37(29)2)39(21-26)32(42)27(33)15-13-23-9-5-3-6-10-23;1-21(40)38(19-24-9-6-14-33-17-24)25-16-29(30(41)34-18-23-11-13-28-27(15-23)35-36-37(28)2)39(20-25)31(42)26(32)12-10-22-7-4-3-5-8-22;1-34-26-15-13-21(16-25(26)32-33-34)18-31-28(36)27-17-23(22-10-6-3-7-11-22)19-35(27)29(37)24(30)14-12-20-8-4-2-5-9-20/h2-15,17,19-20,26,29,32H,16,18,21-23,36H2,1H3,(H,37,42);3-12,14,16-17,26-27,30H,13,15,18-21,33H2,1-2H3,(H,34,41);3-9,11,13-15,17,25-26,29H,10,12,16,18-20,32H2,1-2H3,(H,34,41);2-11,13,15-16,23-24,27H,12,14,17-19,30H2,1H3,(H,31,36).
What are the key properties of 4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide?
4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 2221.70 g/mol, XLogP of 12.17, 38 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl(benzyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(2-phenoxyphenyl)pyrrolidine-2-carboxamide;1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 167597107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).