(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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C35H38F6N8O7 — CID 157301108

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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCc1c(NC[C@H](NC(=O)Nc2cccc(C(=O)OC)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H38N8O5.C4F6O2/c1-3-23-27(33-17-25(29(40)41)38-31(43)36-22-8-4-6-21(16-22)30(42)44-2)34-18-35-28(23)39-14-11-19(12-15-39)24-10-9-20-7-5-13-32-26(20)37-24;5-3(6,7)1(11)2(12)4(8,9)10/h4,6,8-10,16,18-19,25H,3,5,7,11-15,17H2,1-2H3,(H,32,37)(H,40,41)(H,33,34,35)(H2,36,38,43);/t25-;/m0./s1
InChIKeyBBXGXJKRGGEJOV-UQIIZPHYSA-N
MW796.73 g/mol
LogP4.90
Rot. Bonds11

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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

(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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157301108) has the molecular formula C35H38F6N8O7 and a molecular weight of 796.73 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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID157301108
Molecular FormulaC35H38F6N8O7
Molecular Weight796.73 g/mol
Exact Mass796.28
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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCc1c(NC[C@H](NC(=O)Nc2cccc(C(=O)OC)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H38N8O5.C4F6O2/c1-3-23-27(33-17-25(29(40)41)38-31(43)36-22-8-4-6-21(16-22)30(42)44-2)34-18-35-28(23)39-14-11-19(12-15-39)24-10-9-20-7-5-13-32-26(20)37-24;5-3(6,7)1(11)2(12)4(8,9)10/h4,6,8-10,16,18-19,25H,3,5,7,11-15,17H2,1-2H3,(H,32,37)(H,40,41)(H,33,34,35)(H2,36,38,43);/t25-;/m0./s1
InChIKeyBBXGXJKRGGEJOV-UQIIZPHYSA-N
XLogP4.90
TPSA204.84 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.73
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione with MolForge

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Related Compounds

benzyl (4S)-4-[[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 57737460
(1,1-dimethylethyl) 3-[[5-fluoro-6-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-7-yl)-1-piperidinyl]-4-pyrimidinyl]amino]-N-[(phenylmethoxy)carbonyl]alaninate
CID 57832846
(2S)-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 57832916
(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-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 59550810
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-(trifluoromethyl)benzoyl]amino]propanoate
CID 59593242
(2S)-2-[[2-(4-methylpiperidin-1-yl)-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-4-carbonyl]amino]-3-phenylmethoxypropanoic acid
CID 60057782
(2S)-2-[[2-(4-methylpiperazin-1-yl)-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-4-carbonyl]amino]-3-phenylmethoxypropanoic acid
CID 60057791
3-[[5-Ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 66656654
3-[[5-Fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 67326856
Tert-butyl 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 68453179
(2S)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 69060863
2-[[2-(4-Methylpiperidin-1-yl)-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-4-carbonyl]amino]-3-phenylmethoxypropanoic acid
CID 69765466

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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157301108) 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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCc1c(NC[C@H](NC(=O)Nc2cccc(C(=O)OC)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is BBXGXJKRGGEJOV-UQIIZPHYSA-N. The full InChI is InChI=1S/C31H38N8O5.C4F6O2/c1-3-23-27(33-17-25(29(40)41)38-31(43)36-22-8-4-6-21(16-22)30(42)44-2)34-18-35-28(23)39-14-11-19(12-15-39)24-10-9-20-7-5-13-32-26(20)37-24;5-3(6,7)1(11)2(12)4(8,9)10/h4,6,8-10,16,18-19,25H,3,5,7,11-15,17H2,1-2H3,(H,32,37)(H,40,41)(H,33,34,35)(H2,36,38,43);/t25-;/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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
(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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 796.73 g/mol, XLogP of 4.90, 11 rotatable bonds, 5 hydrogen bond donors, and 12 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-methoxycarbonylphenyl)carbamoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157301108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).