(1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C38H46FN3O6 — CID 58176622

IUPAC(1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCC(C)(C)c1cccc(N[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)O)CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C2=O)c1
InChIInChI=1S/C38H46FN3O6/c1-37(2,3)25-13-10-14-27(17-25)40-31-16-8-6-4-5-7-12-26-19-38(26,35(45)46)20-33(43)32-18-28(22-42(32)34(31)44)48-36(47)41-21-24-11-9-15-30(39)29(24)23-41/h7,9-15,17,26,28,31-32,40H,4-6,8,16,18-23H2,1-3H3,(H,45,46)/b12-7-/t26-,28+,31-,32-,38+/m0/s1
InChIKeyAVCYKNVOWPUAPX-KUOIKUIVSA-N
MW659.80 g/mol
LogP6.60
Rot. Bonds4

About (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 58176622) has the molecular formula C38H46FN3O6 and a molecular weight of 659.80 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID58176622
Molecular FormulaC38H46FN3O6
Molecular Weight659.80 g/mol
Exact Mass659.34
IUPAC Name(1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCC(C)(C)c1cccc(N[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)O)CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C2=O)c1
InChIInChI=1S/C38H46FN3O6/c1-37(2,3)25-13-10-14-27(17-25)40-31-16-8-6-4-5-7-12-26-19-38(26,35(45)46)20-33(43)32-18-28(22-42(32)34(31)44)48-36(47)41-21-24-11-9-15-30(39)29(24)23-41/h7,9-15,17,26,28,31-32,40H,4-6,8,16,18-23H2,1-3H3,(H,45,46)/b12-7-/t26-,28+,31-,32-,38+/m0/s1
InChIKeyAVCYKNVOWPUAPX-KUOIKUIVSA-N
XLogP6.60
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.80
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(1R,2S)-1-[[(1R,2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-(indoline-1-carbonyloxy)pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
CID 76310799
(1S,4R,6R,7Z,14S,18R)-14-anilino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 57924307
methyl (1S,4R,6R,7Z,14S,18R)-14-anilino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 57924314
ethyl (1S,4R,6R,7Z,14S,18R)-14-anilino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 57924331
ethyl (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 57924344
ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 57924452
ethyl (1S,4R,6R,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 57924501
(1S,4R,6S,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 57924552
ethyl (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[4-fluoro-3-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 57924637
(1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 57924663
ethyl (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[3-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 57924705
ethyl (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 57924757

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 58176622) is (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)c1cccc(N[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)O)CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C2=O)c1.
What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is AVCYKNVOWPUAPX-KUOIKUIVSA-N. The full InChI is InChI=1S/C38H46FN3O6/c1-37(2,3)25-13-10-14-27(17-25)40-31-16-8-6-4-5-7-12-26-19-38(26,35(45)46)20-33(43)32-18-28(22-42(32)34(31)44)48-36(47)41-21-24-11-9-15-30(39)29(24)23-41/h7,9-15,17,26,28,31-32,40H,4-6,8,16,18-23H2,1-3H3,(H,45,46)/b12-7-/t26-,28+,31-,32-,38+/m0/s1.
What are the key properties of (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 659.80 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 58176622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).