3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid

C26H33N5O3 — CID 10479539

IUPAC3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid
SMILESO=C(O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCCCN3)c2)CC1)c1cccnc1
InChIInChI=1S/C26H33N5O3/c32-24(33)17-20(22-5-2-11-27-18-22)8-7-19-9-14-31(15-10-19)25(34)21-4-1-6-23(16-21)30-26-28-12-3-13-29-26/h1-2,4-6,11,16,18-20H,3,7-10,12-15,17H2,(H,32,33)(H2,28,29,30)
InChIKeyRTKSNFCJOBIETD-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.73
Rot. Bonds8

About 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid

3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid (PubChem CID 10479539) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid.

Molecular Properties

Compound Name3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid
PubChem CID10479539
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid
SMILESO=C(O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCCCN3)c2)CC1)c1cccnc1
InChIInChI=1S/C26H33N5O3/c32-24(33)17-20(22-5-2-11-27-18-22)8-7-19-9-14-31(15-10-19)25(34)21-4-1-6-23(16-21)30-26-28-12-3-13-29-26/h1-2,4-6,11,16,18-20H,3,7-10,12-15,17H2,(H,32,33)(H2,28,29,30)
InChIKeyRTKSNFCJOBIETD-UHFFFAOYSA-N
XLogP3.73
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-Pyridin-3-yl-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10026044
2-[4-[3-[3-(Cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 56683302
(S)-3-{2-[Cyclopropyl-(3-piperidin-4-yl-benzoyl)-amino]-acetylamino}-3-pyridin-3-yl-propionic acid
CID 44301044
(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-({1-[4-(4,5-Dihydro-1H-imidazol-2-ylamino)-butyryl]-piperidine-4-carbonyl}-amino)-3-pyridin-3-yl-propionic acid
CID 9932423
(S)-3-({1-[4-(4,5-Dihydro-1H-imidazol-2-ylamino)-butyryl]-piperidine-4-carbonyl}-amino)-3-quinolin-3-yl-propionic acid
CID 9956830
(E)-6-[3-(N''-Benzoyl-N''''-cyclopentyl-guanidino)-phenyl]-6-pyridin-3-yl-hex-5-enoic acid
CID 10601327
3-(4-{4-[(4-Methylpyridin-2-ylamino)methyl]piperidin-1-yl}phenyl)-2-(2,4,6-trimethylbenzoylamino)propionic acid
CID 16678135
2-[6-oxo-5-[2-oxo-2-[3-(pyridin-2-ylamino)propylamino]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid
CID 21955407
3-({5-Oxo-1-[3-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-phenyl]-pyrrolidine-3-carbonyl}-amino)-3-pyridin-3-yl-propionic acid
CID 22591827
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

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid?
The IUPAC name of 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid (CID 10479539) is 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid.
What is the SMILES notation for 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid?
The canonical SMILES for 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid is O=C(O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCCCN3)c2)CC1)c1cccnc1.
What is the InChIKey of 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid?
The InChIKey is RTKSNFCJOBIETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c32-24(33)17-20(22-5-2-11-27-18-22)8-7-19-9-14-31(15-10-19)25(34)21-4-1-6-23(16-21)30-26-28-12-3-13-29-26/h1-2,4-6,11,16,18-20H,3,7-10,12-15,17H2,(H,32,33)(H2,28,29,30).
What are the key properties of 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid?
3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid has a molecular weight of 463.58 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid is sourced from PubChem (CID 10479539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).