(3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid

C25H30N4O5 — CID 176684689

IUPAC(3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1cccc([C@@H]2CNCC[C@H]2C(=O)O)c1)Nc1cccc([C@@H]2CNCC[C@H]2C(=O)O)c1
InChIInChI=1S/C25H30N4O5/c30-23(31)19-7-9-26-13-21(19)15-3-1-5-17(11-15)28-25(34)29-18-6-2-4-16(12-18)22-14-27-10-8-20(22)24(32)33/h1-6,11-12,19-22,26-27H,7-10,13-14H2,(H,30,31)(H,32,33)(H2,28,29,34)/t19-,20-,21+,22+/m1/s1
InChIKeyRFRGPVNLJFXROL-CZYKHXBRSA-N
MW466.54 g/mol
LogP2.89
Rot. Bonds6

About (3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid

(3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid (PubChem CID 176684689) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is (3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid
PubChem CID176684689
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name(3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1cccc([C@@H]2CNCC[C@H]2C(=O)O)c1)Nc1cccc([C@@H]2CNCC[C@H]2C(=O)O)c1
InChIInChI=1S/C25H30N4O5/c30-23(31)19-7-9-26-13-21(19)15-3-1-5-17(11-15)28-25(34)29-18-6-2-4-16(12-18)22-14-27-10-8-20(22)24(32)33/h1-6,11-12,19-22,26-27H,7-10,13-14H2,(H,30,31)(H,32,33)(H2,28,29,34)/t19-,20-,21+,22+/m1/s1
InChIKeyRFRGPVNLJFXROL-CZYKHXBRSA-N
XLogP2.89
TPSA139.79 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 52.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid
CID 176684728
1-phenyl-3-[3-[(3R)-piperidin-3-yl]phenyl]urea
CID 124564227
(3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid
CID 176684676
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid
CID 118691421
1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone
CID 58977830
1-phenyl-3-[4-[(3R)-pyrrolidin-3-yl]phenyl]urea
CID 124566335
methyl (3R,4R)-3-(3-methoxyphenyl)piperidine-4-carboxylate
CID 99942545
4-(3-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 53398348
(3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 2762108
N-[3-(1,3-dioxolan-2-yl)phenyl]pyrrolidine-3-carboxamide
CID 106911880
(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid
CID 135353805
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762171

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid (CID 176684689) is (3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid is O=C(Nc1cccc([C@@H]2CNCC[C@H]2C(=O)O)c1)Nc1cccc([C@@H]2CNCC[C@H]2C(=O)O)c1.
What is the InChIKey of (3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid?
The InChIKey is RFRGPVNLJFXROL-CZYKHXBRSA-N. The full InChI is InChI=1S/C25H30N4O5/c30-23(31)19-7-9-26-13-21(19)15-3-1-5-17(11-15)28-25(34)29-18-6-2-4-16(12-18)22-14-27-10-8-20(22)24(32)33/h1-6,11-12,19-22,26-27H,7-10,13-14H2,(H,30,31)(H,32,33)(H2,28,29,34)/t19-,20-,21+,22+/m1/s1.
What are the key properties of (3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid?
(3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid has a molecular weight of 466.54 g/mol, XLogP of 2.89, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 176684689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).