methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate

C25H36N6O6 — CID 70892271

IUPACmethyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)C1CCN(C(=O)C(C)CNC2=NCCN2)CC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H36N6O6/c1-17(14-29-24-26-10-11-27-24)22(33)31-12-8-19(9-13-31)21(32)28-15-20(23(34)36-2)30-25(35)37-16-18-6-4-3-5-7-18/h3-7,17,19-20H,8-16H2,1-2H3,(H,28,32)(H,30,35)(H2,26,27,29)/t17?,20-/m0/s1
InChIKeyUZEKMIZWMLNAFZ-OZBJMMHXSA-N
MW516.60 g/mol
LogP-0.01
Rot. Bonds10

About methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 70892271) has the molecular formula C25H36N6O6 and a molecular weight of 516.60 g/mol. Its IUPAC name is methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID70892271
Molecular FormulaC25H36N6O6
Molecular Weight516.60 g/mol
Exact Mass516.27
IUPAC Namemethyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)C1CCN(C(=O)C(C)CNC2=NCCN2)CC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H36N6O6/c1-17(14-29-24-26-10-11-27-24)22(33)31-12-8-19(9-13-31)21(32)28-15-20(23(34)36-2)30-25(35)37-16-18-6-4-3-5-7-18/h3-7,17,19-20H,8-16H2,1-2H3,(H,28,32)(H,30,35)(H2,26,27,29)/t17?,20-/m0/s1
InChIKeyUZEKMIZWMLNAFZ-OZBJMMHXSA-N
XLogP-0.01
TPSA150.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

(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
methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 54412874
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate
CID 170212082
(2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70295034
(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
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
methyl (2R)-3-cyclopentyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 169233072
benzyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidine-1-carboxylate
CID 3776046
3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 67660511
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (CID 70892271) is methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](CNC(=O)C1CCN(C(=O)C(C)CNC2=NCCN2)CC1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is UZEKMIZWMLNAFZ-OZBJMMHXSA-N. The full InChI is InChI=1S/C25H36N6O6/c1-17(14-29-24-26-10-11-27-24)22(33)31-12-8-19(9-13-31)21(32)28-15-20(23(34)36-2)30-25(35)37-16-18-6-4-3-5-7-18/h3-7,17,19-20H,8-16H2,1-2H3,(H,28,32)(H,30,35)(H2,26,27,29)/t17?,20-/m0/s1.
What are the key properties of methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 516.60 g/mol, XLogP of -0.01, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 70892271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).