3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid

C32H38N6O8 — CID 135305988

IUPAC3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid
SMILESCOc1c(C2CCCN(CC(=O)N3CCOCC3)C2C(=O)O)nn(C(=O)c2cccc(C(=O)O)c2)c1NCc1ccc(CN)cc1
InChIInChI=1S/C32H38N6O8/c1-45-28-26(24-6-3-11-37(27(24)32(43)44)19-25(39)36-12-14-46-15-13-36)35-38(30(40)22-4-2-5-23(16-22)31(41)42)29(28)34-18-21-9-7-20(17-33)8-10-21/h2,4-5,7-10,16,24,27,34H,3,6,11-15,17-19,33H2,1H3,(H,41,42)(H,43,44)
InChIKeyYLUAHHPGQZOCHX-UHFFFAOYSA-N
MW634.69 g/mol
LogP1.84
Rot. Bonds11

About 3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid

3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid (PubChem CID 135305988) has the molecular formula C32H38N6O8 and a molecular weight of 634.69 g/mol. Its IUPAC name is 3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid
PubChem CID135305988
Molecular FormulaC32H38N6O8
Molecular Weight634.69 g/mol
Exact Mass634.28
IUPAC Name3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid
SMILESCOc1c(C2CCCN(CC(=O)N3CCOCC3)C2C(=O)O)nn(C(=O)c2cccc(C(=O)O)c2)c1NCc1ccc(CN)cc1
InChIInChI=1S/C32H38N6O8/c1-45-28-26(24-6-3-11-37(27(24)32(43)44)19-25(39)36-12-14-46-15-13-36)35-38(30(40)22-4-2-5-23(16-22)31(41)42)29(28)34-18-21-9-7-20(17-33)8-10-21/h2,4-5,7-10,16,24,27,34H,3,6,11-15,17-19,33H2,1H3,(H,41,42)(H,43,44)
InChIKeyYLUAHHPGQZOCHX-UHFFFAOYSA-N
XLogP1.84
TPSA189.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid with MolForge

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Related Compounds

3-[5-[(4-Fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
CID 122508973
3-[5-[[4-(Aminomethyl)phenyl]methylamino]-4-fluoro-3-[1-(morpholine-4-carbonyl)-3-oxopiperidin-4-yl]pyrazole-1-carbonyl]benzoic acid
CID 159000585
3-[5-[(4-Carbamimidoylphenyl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
CID 146460997
3-[5-[(4-Carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid
CID 146461081
3-[5-[[4-(Aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylpyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid
CID 151403733
3-[5-[(4-Carbamimidoylphenyl)methylamino]-1-(3-carboxybenzoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carboxylic acid
CID 157927637
3-[1-Benzoyl-5-[(4-carbamimidoylphenyl)methyl-methylamino]-4-methoxypyrazol-3-yl]-4-methyl-1-(morpholine-4-carbonyl)piperidine-2-carboxylic acid
CID 161930885
2-[4-[5-[[4-(Aminomethyl)phenyl]methyl-methylamino]-1-benzoyl-4-methoxypyrazol-3-yl]-3-methylpiperidin-1-yl]-1-morpholin-4-ylethanone
CID 162226720
3-[5-[[4-(Aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid
CID 175789172

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid?
The IUPAC name of 3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid (CID 135305988) is 3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid?
The canonical SMILES for 3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid is COc1c(C2CCCN(CC(=O)N3CCOCC3)C2C(=O)O)nn(C(=O)c2cccc(C(=O)O)c2)c1NCc1ccc(CN)cc1.
What is the InChIKey of 3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid?
The InChIKey is YLUAHHPGQZOCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O8/c1-45-28-26(24-6-3-11-37(27(24)32(43)44)19-25(39)36-12-14-46-15-13-36)35-38(30(40)22-4-2-5-23(16-22)31(41)42)29(28)34-18-21-9-7-20(17-33)8-10-21/h2,4-5,7-10,16,24,27,34H,3,6,11-15,17-19,33H2,1H3,(H,41,42)(H,43,44).
What are the key properties of 3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid?
3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid has a molecular weight of 634.69 g/mol, XLogP of 1.84, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(aminomethyl)phenyl]methylamino]-1-(3-carboxybenzoyl)-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 135305988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).