(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-fluorophenyl)carbamoylamino]propanoic acid

C29H35FN8O3 — CID 59593230

IUPAC(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-fluorophenyl)carbamoylamino]propanoic acid
SMILESCCc1c(NC[C@H](NC(=O)Nc2cccc(F)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C29H35FN8O3/c1-2-22-26(32-16-24(28(39)40)37-29(41)35-21-7-3-6-20(30)15-21)33-17-34-27(22)38-13-10-18(11-14-38)23-9-8-19-5-4-12-31-25(19)36-23/h3,6-9,15,17-18,24H,2,4-5,10-14,16H2,1H3,(H,31,36)(H,39,40)(H,32,33,34)(H2,35,37,41)/t24-/m0/s1
InChIKeyKAVJDAAYULFNRV-DEOSSOPVSA-N
MW562.65 g/mol
LogP4.00
Rot. Bonds9

About (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-fluorophenyl)carbamoylamino]propanoic acid

(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-fluorophenyl)carbamoylamino]propanoic acid (PubChem CID 59593230) has the molecular formula C29H35FN8O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is (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-fluorophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(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-fluorophenyl)carbamoylamino]propanoic acid
PubChem CID59593230
Molecular FormulaC29H35FN8O3
Molecular Weight562.65 g/mol
Exact Mass562.28
IUPAC Name(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-fluorophenyl)carbamoylamino]propanoic acid
SMILESCCc1c(NC[C@H](NC(=O)Nc2cccc(F)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C29H35FN8O3/c1-2-22-26(32-16-24(28(39)40)37-29(41)35-21-7-3-6-20(30)15-21)33-17-34-27(22)38-13-10-18(11-14-38)23-9-8-19-5-4-12-31-25(19)36-23/h3,6-9,15,17-18,24H,2,4-5,10-14,16H2,1H3,(H,31,36)(H,39,40)(H,32,33,34)(H2,35,37,41)/t24-/m0/s1
InChIKeyKAVJDAAYULFNRV-DEOSSOPVSA-N
XLogP4.00
TPSA144.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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-fluorophenyl)carbamoylamino]propanoic acid with MolForge

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Related Compounds

(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
(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
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)-4-(3-chloroanilino)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate
CID 58149573
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)-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
(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)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 91256349
tert-butyl 3-amino-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate
CID 90934577
3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 86639118

Frequently Asked Questions

What is the IUPAC name of (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-fluorophenyl)carbamoylamino]propanoic acid?
The IUPAC name of (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-fluorophenyl)carbamoylamino]propanoic acid (CID 59593230) is (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-fluorophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (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-fluorophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (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-fluorophenyl)carbamoylamino]propanoic acid is CCc1c(NC[C@H](NC(=O)Nc2cccc(F)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of (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-fluorophenyl)carbamoylamino]propanoic acid?
The InChIKey is KAVJDAAYULFNRV-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H35FN8O3/c1-2-22-26(32-16-24(28(39)40)37-29(41)35-21-7-3-6-20(30)15-21)33-17-34-27(22)38-13-10-18(11-14-38)23-9-8-19-5-4-12-31-25(19)36-23/h3,6-9,15,17-18,24H,2,4-5,10-14,16H2,1H3,(H,31,36)(H,39,40)(H,32,33,34)(H2,35,37,41)/t24-/m0/s1.
What are the key properties of (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-fluorophenyl)carbamoylamino]propanoic acid?
(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-fluorophenyl)carbamoylamino]propanoic acid has a molecular weight of 562.65 g/mol, XLogP of 4.00, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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-fluorophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 59593230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).