ethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride

C25H39ClN4O4 — CID 18640975

IUPACethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCC(CN)CC2)CC1.Cl
InChIInChI=1S/C25H38N4O4.ClH/c1-2-33-25(32)21-12-14-29(15-13-21)28-24(31)22(16-18-6-4-3-5-7-18)27-23(30)20-10-8-19(17-26)9-11-20;/h3-7,19-22H,2,8-17,26H2,1H3,(H,27,30)(H,28,31);1H/t19?,20?,22-;/m0./s1
InChIKeyCZGYCISYMOQGJF-QCXPCDNBSA-N
MW495.06 g/mol
LogP2.21
Rot. Bonds9

About ethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride

ethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride (PubChem CID 18640975) has the molecular formula C25H39ClN4O4 and a molecular weight of 495.06 g/mol. Its IUPAC name is ethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride
PubChem CID18640975
Molecular FormulaC25H39ClN4O4
Molecular Weight495.06 g/mol
Exact Mass494.27
IUPAC Nameethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCC(CN)CC2)CC1.Cl
InChIInChI=1S/C25H38N4O4.ClH/c1-2-33-25(32)21-12-14-29(15-13-21)28-24(31)22(16-18-6-4-3-5-7-18)27-23(30)20-10-8-19(17-26)9-11-20;/h3-7,19-22H,2,8-17,26H2,1H3,(H,27,30)(H,28,31);1H/t19?,20?,22-;/m0./s1
InChIKeyCZGYCISYMOQGJF-QCXPCDNBSA-N
XLogP2.21
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.06
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride with MolForge

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Related Compounds

4-(aminomethyl)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 14837094
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54457720
4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 18637480
ethyl 4-[(2-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate
CID 119297434
ethyl 1-[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30142685
ethyl 1-[2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 43888842
2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
CID 4839496
ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate
CID 176726308
ethyl 1-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]piperidine-4-carboxylate
CID 60547124
ethyl 1-[2-(furan-2-carbonylamino)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 78780464
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride (CID 18640975) is ethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCC(CN)CC2)CC1.Cl.
What is the InChIKey of ethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride?
The InChIKey is CZGYCISYMOQGJF-QCXPCDNBSA-N. The full InChI is InChI=1S/C25H38N4O4.ClH/c1-2-33-25(32)21-12-14-29(15-13-21)28-24(31)22(16-18-6-4-3-5-7-18)27-23(30)20-10-8-19(17-26)9-11-20;/h3-7,19-22H,2,8-17,26H2,1H3,(H,27,30)(H,28,31);1H/t19?,20?,22-;/m0./s1.
What are the key properties of ethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride?
ethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride has a molecular weight of 495.06 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 18640975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).