(2S)-2-[[[2-ethyl-5-methyl-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

C32H40N6O4 — CID 58371823

IUPAC(2S)-2-[[[2-ethyl-5-methyl-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
SMILESCCc1nc(NC[C@H](CC(=O)OCc2ccccc2)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
InChIInChI=1S/C32H40N6O4/c1-3-27-36-29(34-19-25(32(40)41)18-28(39)42-20-22-8-5-4-6-9-22)21(2)31(37-27)38-16-13-23(14-17-38)26-12-11-24-10-7-15-33-30(24)35-26/h4-6,8-9,11-12,23,25H,3,7,10,13-20H2,1-2H3,(H,33,35)(H,40,41)(H,34,36,37)/t25-/m0/s1
InChIKeyGDLYTTLUFOAVSF-VWLOTQADSA-N
MW572.71 g/mol
LogP4.73
Rot. Bonds11

About (2S)-2-[[[2-ethyl-5-methyl-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

(2S)-2-[[[2-ethyl-5-methyl-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 (PubChem CID 58371823) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is (2S)-2-[[[2-ethyl-5-methyl-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.

Molecular Properties

Compound Name(2S)-2-[[[2-ethyl-5-methyl-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
PubChem CID58371823
Molecular FormulaC32H40N6O4
Molecular Weight572.71 g/mol
Exact Mass572.31
IUPAC Name(2S)-2-[[[2-ethyl-5-methyl-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
SMILESCCc1nc(NC[C@H](CC(=O)OCc2ccccc2)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
InChIInChI=1S/C32H40N6O4/c1-3-27-36-29(34-19-25(32(40)41)18-28(39)42-20-22-8-5-4-6-9-22)21(2)31(37-27)38-16-13-23(14-17-38)26-12-11-24-10-7-15-33-30(24)35-26/h4-6,8-9,11-12,23,25H,3,7,10,13-20H2,1-2H3,(H,33,35)(H,40,41)(H,34,36,37)/t25-/m0/s1
InChIKeyGDLYTTLUFOAVSF-VWLOTQADSA-N
XLogP4.73
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[[2-ethyl-5-methyl-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 with MolForge

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Related Compounds

(2S)-2-[[[2-methoxy-5-methyl-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 58371820
(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)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid
CID 58149628
(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
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
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
tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 159136948
(2S)-2-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 59550763
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
(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid
CID 53340655
tert-butyl (2S)-2-[[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-6-phenylhexanoate
CID 58149599

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-ethyl-5-methyl-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?
The IUPAC name of (2S)-2-[[[2-ethyl-5-methyl-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 58371823) is (2S)-2-[[[2-ethyl-5-methyl-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.
What is the SMILES notation for (2S)-2-[[[2-ethyl-5-methyl-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?
The canonical SMILES for (2S)-2-[[[2-ethyl-5-methyl-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 is CCc1nc(NC[C@H](CC(=O)OCc2ccccc2)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.
What is the InChIKey of (2S)-2-[[[2-ethyl-5-methyl-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?
The InChIKey is GDLYTTLUFOAVSF-VWLOTQADSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-3-27-36-29(34-19-25(32(40)41)18-28(39)42-20-22-8-5-4-6-9-22)21(2)31(37-27)38-16-13-23(14-17-38)26-12-11-24-10-7-15-33-30(24)35-26/h4-6,8-9,11-12,23,25H,3,7,10,13-20H2,1-2H3,(H,33,35)(H,40,41)(H,34,36,37)/t25-/m0/s1.
What are the key properties of (2S)-2-[[[2-ethyl-5-methyl-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?
(2S)-2-[[[2-ethyl-5-methyl-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 has a molecular weight of 572.71 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[2-ethyl-5-methyl-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 is sourced from PubChem (CID 58371823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).