ethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride

C32H43Cl2N7O4 — CID 131727600

IUPACethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride
SMILESCCOC(=O)[C@H](CNc1ncnc(N2CCC(c3ccc4c(n3)NCCC4)CC2)c1CC)NC(=O)OCc1ccccc1.Cl.Cl
InChIInChI=1S/C32H41N7O4.2ClH/c1-3-25-29(34-19-27(31(40)42-4-2)38-32(41)43-20-22-9-6-5-7-10-22)35-21-36-30(25)39-17-14-23(15-18-39)26-13-12-24-11-8-16-33-28(24)37-26;;/h5-7,9-10,12-13,21,23,27H,3-4,8,11,14-20H2,1-2H3,(H,33,37)(H,38,41)(H,34,35,36);2*1H/t27-;;/m0../s1
InChIKeyXVMBSGGUBPMQQU-LPCSYZHESA-N
MW660.65 g/mol
LogP5.29
Rot. Bonds11

About ethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride

ethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride (PubChem CID 131727600) has the molecular formula C32H43Cl2N7O4 and a molecular weight of 660.65 g/mol. Its IUPAC name is ethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride
PubChem CID131727600
Molecular FormulaC32H43Cl2N7O4
Molecular Weight660.65 g/mol
Exact Mass659.28
IUPAC Nameethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride
SMILESCCOC(=O)[C@H](CNc1ncnc(N2CCC(c3ccc4c(n3)NCCC4)CC2)c1CC)NC(=O)OCc1ccccc1.Cl.Cl
InChIInChI=1S/C32H41N7O4.2ClH/c1-3-25-29(34-19-27(31(40)42-4-2)38-32(41)43-20-22-9-6-5-7-10-22)35-21-36-30(25)39-17-14-23(15-18-39)26-13-12-24-11-8-16-33-28(24)37-26;;/h5-7,9-10,12-13,21,23,27H,3-4,8,11,14-20H2,1-2H3,(H,33,37)(H,38,41)(H,34,35,36);2*1H/t27-;;/m0../s1
InChIKeyXVMBSGGUBPMQQU-LPCSYZHESA-N
XLogP5.29
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.65
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride with MolForge

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Related Compounds

benzyl N-[1-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropan-2-yl]carbamate
CID 142900619
2-(phenylmethoxycarbonylamino)-3-[[5-propyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 67326809
benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 142900668
tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(2-phenylacetyl)amino]propanoate
CID 59593215
(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 68899126
(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-phenylpropanoylamino)propanoic acid
CID 59550785
tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-phenylpropylamino)propanoate
CID 59550774
tert-butyl (2S)-2-(3-cyclopentylpropanoylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate
CID 59593239
(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-phenylpropylamino)propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159074905
(2S)-2-[[[5-methoxy-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-phenylmethoxybutanoic acid
CID 58371825
(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-thiophen-3-ylbutanoic acid
CID 58149657
2-amino-3-[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 67397225

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride?
The IUPAC name of ethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride (CID 131727600) is ethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride.
What is the SMILES notation for ethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride?
The canonical SMILES for ethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride is CCOC(=O)[C@H](CNc1ncnc(N2CCC(c3ccc4c(n3)NCCC4)CC2)c1CC)NC(=O)OCc1ccccc1.Cl.Cl.
What is the InChIKey of ethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride?
The InChIKey is XVMBSGGUBPMQQU-LPCSYZHESA-N. The full InChI is InChI=1S/C32H41N7O4.2ClH/c1-3-25-29(34-19-27(31(40)42-4-2)38-32(41)43-20-22-9-6-5-7-10-22)35-21-36-30(25)39-17-14-23(15-18-39)26-13-12-24-11-8-16-33-28(24)37-26;;/h5-7,9-10,12-13,21,23,27H,3-4,8,11,14-20H2,1-2H3,(H,33,37)(H,38,41)(H,34,35,36);2*1H/t27-;;/m0../s1.
What are the key properties of ethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride?
ethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride has a molecular weight of 660.65 g/mol, XLogP of 5.29, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride is sourced from PubChem (CID 131727600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).