3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C31H38N4O3 — CID 16678135

IUPAC3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1
InChIInChI=1S/C31H38N4O3/c1-20-9-12-32-28(17-20)33-19-25-10-13-35(14-11-25)26-7-5-24(6-8-26)18-27(31(37)38)34-30(36)29-22(3)15-21(2)16-23(29)4/h5-9,12,15-17,25,27H,10-11,13-14,18-19H2,1-4H3,(H,32,33)(H,34,36)(H,37,38)
InChIKeyRJFWKMUAMBANKC-UHFFFAOYSA-N
MW514.67 g/mol
LogP5.07
Rot. Bonds9

About 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 16678135) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID16678135
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Name3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1
InChIInChI=1S/C31H38N4O3/c1-20-9-12-32-28(17-20)33-19-25-10-13-35(14-11-25)26-7-5-24(6-8-26)18-27(31(37)38)34-30(36)29-22(3)15-21(2)16-23(29)4/h5-9,12,15-17,25,27H,10-11,13-14,18-19H2,1-4H3,(H,32,33)(H,34,36)(H,37,38)
InChIKeyRJFWKMUAMBANKC-UHFFFAOYSA-N
XLogP5.07
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-{4'-[(Cyclopropylmethyl)carbamoyl]-6-Methylbiphenyl-3-Yl}-2-Morpholin-4-Ylpyridine-4-Carboxamide
CID 24856364
3-Biphenyl-4-yl-3-{2-[5-(pyridin-2-ylamino)-pentanoylamino]-acetylamino}-propionic acid
CID 10096459
3-{2-[4-(4-Methyl-pyridin-2-ylamino)-butyrylamino]-acetylamino}-3-(4-naphthalen-1-yl-phenyl)-propionic acid
CID 10392074
2-(Cyclobutylamino)-N-(4'-{[(cyclopropylmethyl)amino]carbonyl}-6-methyl-1,1'-biphenyl-3-yl)isonicotinamide
CID 44578748
3-[4-[4-[[(4-Methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 46224777
(2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
CID 46224858
3-{4-[4-(Pyridin-2-ylaminomethyl)piperidin-1-yl]phenyl}-2-(2,4,6-trimethyl-benzoylamino)propionic acid
CID 24872066
2-[(2-Ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
CID 24872070
2-[(2,6-Dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
CID 24872646
2-[(2-Ethyl-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
CID 24873110
2-[(4-Fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
CID 24873345
N-(4'-{[(Cyclopropylmethyl)amino]carbonyl}-6-methyl-1,1'-biphenyl-3-yl)-2-(4-methylpiperazin-1-yl)isonicotinamide
CID 44578630

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 16678135) is 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1.
What is the InChIKey of 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is RJFWKMUAMBANKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-20-9-12-32-28(17-20)33-19-25-10-13-35(14-11-25)26-7-5-24(6-8-26)18-27(31(37)38)34-30(36)29-22(3)15-21(2)16-23(29)4/h5-9,12,15-17,25,27H,10-11,13-14,18-19H2,1-4H3,(H,32,33)(H,34,36)(H,37,38).
What are the key properties of 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 514.67 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 16678135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).