(2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid

C26H29FN4O2 — CID 118274380

IUPAC(2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid
SMILESCCC[C@H](NC1CC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1)C(=O)O
InChIInChI=1S/C26H29FN4O2/c1-3-4-21(26(32)33)29-17-8-5-15(6-9-17)24-20-14-31(2)22-10-7-16(27)13-19(22)18-11-12-28-25(30-24)23(18)20/h5,7,10-13,17,21,29H,3-4,6,8-9,14H2,1-2H3,(H,28,30)(H,32,33)/t17?,21-/m0/s1
InChIKeyXRFDZWZYBHQHOZ-LFABVHOISA-N
MW448.54 g/mol
LogP5.10
Rot. Bonds6

About (2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid

(2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid (PubChem CID 118274380) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is (2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid
PubChem CID118274380
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name(2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid
SMILESCCC[C@H](NC1CC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1)C(=O)O
InChIInChI=1S/C26H29FN4O2/c1-3-4-21(26(32)33)29-17-8-5-15(6-9-17)24-20-14-31(2)22-10-7-16(27)13-19(22)18-11-12-28-25(30-24)23(18)20/h5,7,10-13,17,21,29H,3-4,6,8-9,14H2,1-2H3,(H,28,30)(H,32,33)/t17?,21-/m0/s1
InChIKeyXRFDZWZYBHQHOZ-LFABVHOISA-N
XLogP5.10
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid (CID 118274380) is (2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid is CCC[C@H](NC1CC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid?
The InChIKey is XRFDZWZYBHQHOZ-LFABVHOISA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-3-4-21(26(32)33)29-17-8-5-15(6-9-17)24-20-14-31(2)22-10-7-16(27)13-19(22)18-11-12-28-25(30-24)23(18)20/h5,7,10-13,17,21,29H,3-4,6,8-9,14H2,1-2H3,(H,28,30)(H,32,33)/t17?,21-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid?
(2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid has a molecular weight of 448.54 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid is sourced from PubChem (CID 118274380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).