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-[(4-methoxybenzoyl)amino]propanoate

C34H45N7O4 — CID 59550827

IUPACtert-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-[(4-methoxybenzoyl)amino]propanoate
SMILESCCc1c(NC[C@H](NC(=O)c2ccc(OC)cc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C34H45N7O4/c1-6-26-30(36-20-28(33(43)45-34(2,3)4)40-32(42)24-9-12-25(44-5)13-10-24)37-21-38-31(26)41-18-15-22(16-19-41)27-14-11-23-8-7-17-35-29(23)39-27/h9-14,21-22,28H,6-8,15-20H2,1-5H3,(H,35,39)(H,40,42)(H,36,37,38)/t28-/m0/s1
InChIKeyKDMUALKZTZJSPN-NDEPHWFRSA-N
MW615.78 g/mol
LogP4.74
Rot. Bonds10

About 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-[(4-methoxybenzoyl)amino]propanoate

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-[(4-methoxybenzoyl)amino]propanoate (PubChem CID 59550827) has the molecular formula C34H45N7O4 and a molecular weight of 615.78 g/mol. Its IUPAC name is 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-[(4-methoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Nametert-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-[(4-methoxybenzoyl)amino]propanoate
PubChem CID59550827
Molecular FormulaC34H45N7O4
Molecular Weight615.78 g/mol
Exact Mass615.35
IUPAC Nametert-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-[(4-methoxybenzoyl)amino]propanoate
SMILESCCc1c(NC[C@H](NC(=O)c2ccc(OC)cc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C34H45N7O4/c1-6-26-30(36-20-28(33(43)45-34(2,3)4)40-32(42)24-9-12-25(44-5)13-10-24)37-21-38-31(26)41-18-15-22(16-19-41)27-14-11-23-8-7-17-35-29(23)39-27/h9-14,21-22,28H,6-8,15-20H2,1-5H3,(H,35,39)(H,40,42)(H,36,37,38)/t28-/m0/s1
InChIKeyKDMUALKZTZJSPN-NDEPHWFRSA-N
XLogP4.74
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.78
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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-[(4-methoxybenzoyl)amino]propanoate with MolForge

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Related Compounds

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
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
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
(2S)-2-(benzylcarbamoylamino)-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 59593200
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
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
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
(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-[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-fluorophenyl)carbamoylamino]propanoic acid
CID 59593230
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
(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

Frequently Asked Questions

What is the IUPAC name of 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-[(4-methoxybenzoyl)amino]propanoate?
The IUPAC name of 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-[(4-methoxybenzoyl)amino]propanoate (CID 59550827) is 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-[(4-methoxybenzoyl)amino]propanoate.
What is the SMILES notation for 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-[(4-methoxybenzoyl)amino]propanoate?
The canonical SMILES for 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-[(4-methoxybenzoyl)amino]propanoate is CCc1c(NC[C@H](NC(=O)c2ccc(OC)cc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of 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-[(4-methoxybenzoyl)amino]propanoate?
The InChIKey is KDMUALKZTZJSPN-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H45N7O4/c1-6-26-30(36-20-28(33(43)45-34(2,3)4)40-32(42)24-9-12-25(44-5)13-10-24)37-21-38-31(26)41-18-15-22(16-19-41)27-14-11-23-8-7-17-35-29(23)39-27/h9-14,21-22,28H,6-8,15-20H2,1-5H3,(H,35,39)(H,40,42)(H,36,37,38)/t28-/m0/s1.
What are the key properties of 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-[(4-methoxybenzoyl)amino]propanoate?
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-[(4-methoxybenzoyl)amino]propanoate has a molecular weight of 615.78 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[(4-methoxybenzoyl)amino]propanoate is sourced from PubChem (CID 59550827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).