1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide

C56H74N16O9 — CID 161145649

IUPAC1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide
SMILESCC(C)N(CC1CCC(=O)N1)C(=O)CNC(=O)NCc1ccc(N)nc1.CC(C)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)NCc1ccc(N)nc1.Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C20H25N5O4.C19H23N5O2.C17H26N6O3/c1-13(2)25(11-14-3-5-16-17(7-14)29-12-28-16)19(26)10-24-20(27)23-9-15-4-6-18(21)22-8-15;20-16-7-5-14(6-8-16)11-22-19(26)23-13-18(25)24-10-2-4-17(24)15-3-1-9-21-12-15;1-11(2)23(10-13-4-6-15(24)22-13)16(25)9-21-17(26)20-8-12-3-5-14(18)19-7-12/h3-8,13H,9-12H2,1-2H3,(H2,21,22)(H2,23,24,27);1,3,5-9,12,17H,2,4,10-11,13,20H2,(H2,22,23,26);3,5,7,11,13H,4,6,8-10H2,1-2H3,(H2,18,19)(H,22,24)(H2,20,21,26)/t;17-;/m.1./s1
InChIKeyUNZYLFLOMLTIQF-VVARQKSHSA-N
MW1115.31 g/mol
LogP3.43
Rot. Bonds19

About 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide

1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide (PubChem CID 161145649) has the molecular formula C56H74N16O9 and a molecular weight of 1115.31 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide
PubChem CID161145649
Molecular FormulaC56H74N16O9
Molecular Weight1115.31 g/mol
Exact Mass1114.58
IUPAC Name1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide
SMILESCC(C)N(CC1CCC(=O)N1)C(=O)CNC(=O)NCc1ccc(N)nc1.CC(C)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)NCc1ccc(N)nc1.Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C20H25N5O4.C19H23N5O2.C17H26N6O3/c1-13(2)25(11-14-3-5-16-17(7-14)29-12-28-16)19(26)10-24-20(27)23-9-15-4-6-18(21)22-8-15;20-16-7-5-14(6-8-16)11-22-19(26)23-13-18(25)24-10-2-4-17(24)15-3-1-9-21-12-15;1-11(2)23(10-13-4-6-15(24)22-13)16(25)9-21-17(26)20-8-12-3-5-14(18)19-7-12/h3-8,13H,9-12H2,1-2H3,(H2,21,22)(H2,23,24,27);1,3,5-9,12,17H,2,4,10-11,13,20H2,(H2,22,23,26);3,5,7,11,13H,4,6,8-10H2,1-2H3,(H2,18,19)(H,22,24)(H2,20,21,26)/t;17-;/m.1./s1
InChIKeyUNZYLFLOMLTIQF-VVARQKSHSA-N
XLogP3.43
TPSA348.61 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.31
LogP ≤ 53.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

1-[[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methyl]-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]urea
CID 131980531
2-(5-amino-2-pyridinyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120647981
1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 46699945
methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 67257573
2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 127246775
4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one
CID 60850960
2-chloro-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethanone
CID 14619396
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 51114930
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120755646
3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine
CID 838789
4-hydroxy-1-(2-pyridin-3-ylpyrrolidin-1-yl)pentan-1-one
CID 14233094
2-(4-chlorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)ethanone
CID 110871568

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide (CID 161145649) is 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide is CC(C)N(CC1CCC(=O)N1)C(=O)CNC(=O)NCc1ccc(N)nc1.CC(C)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)NCc1ccc(N)nc1.Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2cccnc2)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide?
The InChIKey is UNZYLFLOMLTIQF-VVARQKSHSA-N. The full InChI is InChI=1S/C20H25N5O4.C19H23N5O2.C17H26N6O3/c1-13(2)25(11-14-3-5-16-17(7-14)29-12-28-16)19(26)10-24-20(27)23-9-15-4-6-18(21)22-8-15;20-16-7-5-14(6-8-16)11-22-19(26)23-13-18(25)24-10-2-4-17(24)15-3-1-9-21-12-15;1-11(2)23(10-13-4-6-15(24)22-13)16(25)9-21-17(26)20-8-12-3-5-14(18)19-7-12/h3-8,13H,9-12H2,1-2H3,(H2,21,22)(H2,23,24,27);1,3,5-9,12,17H,2,4,10-11,13,20H2,(H2,22,23,26);3,5,7,11,13H,4,6,8-10H2,1-2H3,(H2,18,19)(H,22,24)(H2,20,21,26)/t;17-;/m.1./s1.
What are the key properties of 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide?
1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide has a molecular weight of 1115.31 g/mol, XLogP of 3.43, 19 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethyl]urea;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylacetamide;2-[(6-amino-3-pyridinyl)methylcarbamoylamino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 161145649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).