(E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide

C35H47FN6O8 — CID 59753386

IUPAC(E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide
SMILESCCC/C=C/C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C35H47FN6O8/c1-5-6-7-12-29(43)38-25(19-23-13-15-24(36)16-14-23)31(45)39-26-20-50-35(49)28-11-9-18-42(28)32(46)21(2)37-30(44)22(3)40(4)34(48)27-10-8-17-41(27)33(26)47/h7,12-16,21-22,25-28H,5-6,8-11,17-20H2,1-4H3,(H,37,44)(H,38,43)(H,39,45)/b12-7+/t21-,22-,25-,26-,27-,28-/m0/s1
InChIKeyXBHJOGBIKOFHAM-HRZKCQLKSA-N
MW698.79 g/mol
LogP0.58
Rot. Bonds8

About (E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide

(E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide (PubChem CID 59753386) has the molecular formula C35H47FN6O8 and a molecular weight of 698.79 g/mol. Its IUPAC name is (E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide
PubChem CID59753386
Molecular FormulaC35H47FN6O8
Molecular Weight698.79 g/mol
Exact Mass698.34
IUPAC Name(E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide
SMILESCCC/C=C/C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C35H47FN6O8/c1-5-6-7-12-29(43)38-25(19-23-13-15-24(36)16-14-23)31(45)39-26-20-50-35(49)28-11-9-18-42(28)32(46)21(2)37-30(44)22(3)40(4)34(48)27-10-8-17-41(27)33(26)47/h7,12-16,21-22,25-28H,5-6,8-11,17-20H2,1-4H3,(H,37,44)(H,38,43)(H,39,45)/b12-7+/t21-,22-,25-,26-,27-,28-/m0/s1
InChIKeyXBHJOGBIKOFHAM-HRZKCQLKSA-N
XLogP0.58
TPSA174.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.79
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide?
The IUPAC name of (E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide (CID 59753386) is (E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide?
The canonical SMILES for (E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide is CCC/C=C/C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide?
The InChIKey is XBHJOGBIKOFHAM-HRZKCQLKSA-N. The full InChI is InChI=1S/C35H47FN6O8/c1-5-6-7-12-29(43)38-25(19-23-13-15-24(36)16-14-23)31(45)39-26-20-50-35(49)28-11-9-18-42(28)32(46)21(2)37-30(44)22(3)40(4)34(48)27-10-8-17-41(27)33(26)47/h7,12-16,21-22,25-28H,5-6,8-11,17-20H2,1-4H3,(H,37,44)(H,38,43)(H,39,45)/b12-7+/t21-,22-,25-,26-,27-,28-/m0/s1.
What are the key properties of (E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide?
(E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide has a molecular weight of 698.79 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide is sourced from PubChem (CID 59753386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).