3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C26H30N6O5 — CID 10300937

IUPAC3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(CNC(=O)C1CCN(c2cccc(Nc3ncc[nH]3)c2)CC1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C26H30N6O5/c33-23(29-16-22(24(34)35)31-26(36)37-17-18-5-2-1-3-6-18)19-9-13-32(14-10-19)21-8-4-7-20(15-21)30-25-27-11-12-28-25/h1-8,11-12,15,19,22H,9-10,13-14,16-17H2,(H,29,33)(H,31,36)(H,34,35)(H2,27,28,30)
InChIKeyZVLWIKFTZUCWDK-UHFFFAOYSA-N
MW506.56 g/mol
LogP2.87
Rot. Bonds10

About 3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 10300937) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID10300937
Molecular FormulaC26H30N6O5
Molecular Weight506.56 g/mol
Exact Mass506.23
IUPAC Name3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(CNC(=O)C1CCN(c2cccc(Nc3ncc[nH]3)c2)CC1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C26H30N6O5/c33-23(29-16-22(24(34)35)31-26(36)37-17-18-5-2-1-3-6-18)19-9-13-32(14-10-19)21-8-4-7-20(15-21)30-25-27-11-12-28-25/h1-8,11-12,15,19,22H,9-10,13-14,16-17H2,(H,29,33)(H,31,36)(H,34,35)(H2,27,28,30)
InChIKeyZVLWIKFTZUCWDK-UHFFFAOYSA-N
XLogP2.87
TPSA148.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 69432106
(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid
CID 58801080
(2S)-3-[formyl-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 90819488
(2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 66672073
(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 89488315
2-(phenylmethoxycarbonylamino)-2-(1-phenylpiperidin-4-yl)acetic acid
CID 155209815
(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70892270
3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68897497
(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid
CID 21083558
5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 10145039
methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70892271
3-[[4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,3-diazinan-2-ylidene]amino]phenyl]piperazine-1-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 21083584

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 10300937) is 3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(CNC(=O)C1CCN(c2cccc(Nc3ncc[nH]3)c2)CC1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is ZVLWIKFTZUCWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5/c33-23(29-16-22(24(34)35)31-26(36)37-17-18-5-2-1-3-6-18)19-9-13-32(14-10-19)21-8-4-7-20(15-21)30-25-27-11-12-28-25/h1-8,11-12,15,19,22H,9-10,13-14,16-17H2,(H,29,33)(H,31,36)(H,34,35)(H2,27,28,30).
What are the key properties of 3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 506.56 g/mol, XLogP of 2.87, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 10300937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).