(E)-N-[(2S)-3-(3,5-difluorophenyl)-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]-5-methylhex-2-enamide

C36H48F2N6O8 — CID 59753455

IUPAC(E)-N-[(2S)-3-(3,5-difluorophenyl)-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]-5-methylhex-2-enamide
SMILESCC(C)C/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)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/C36H48F2N6O8/c1-20(2)9-6-12-30(45)40-26(17-23-15-24(37)18-25(38)16-23)32(47)41-27-19-52-36(51)29-11-8-14-44(29)33(48)21(3)39-31(46)22(4)42(5)35(50)28-10-7-13-43(28)34(27)49/h6,12,15-16,18,20-22,26-29H,7-11,13-14,17,19H2,1-5H3,(H,39,46)(H,40,45)(H,41,47)/b12-6+/t21-,22-,26-,27-,28-,29-/m0/s1
InChIKeyIOTAZMQMIIHGKD-NNIISHPPSA-N
MW730.81 g/mol
LogP0.97
Rot. Bonds8

About (E)-N-[(2S)-3-(3,5-difluorophenyl)-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]-5-methylhex-2-enamide

(E)-N-[(2S)-3-(3,5-difluorophenyl)-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]-5-methylhex-2-enamide (PubChem CID 59753455) has the molecular formula C36H48F2N6O8 and a molecular weight of 730.81 g/mol. Its IUPAC name is (E)-N-[(2S)-3-(3,5-difluorophenyl)-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]-5-methylhex-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-3-(3,5-difluorophenyl)-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]-5-methylhex-2-enamide
PubChem CID59753455
Molecular FormulaC36H48F2N6O8
Molecular Weight730.81 g/mol
Exact Mass730.35
IUPAC Name(E)-N-[(2S)-3-(3,5-difluorophenyl)-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]-5-methylhex-2-enamide
SMILESCC(C)C/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)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/C36H48F2N6O8/c1-20(2)9-6-12-30(45)40-26(17-23-15-24(37)18-25(38)16-23)32(47)41-27-19-52-36(51)29-11-8-14-44(29)33(48)21(3)39-31(46)22(4)42(5)35(50)28-10-7-13-43(28)34(27)49/h6,12,15-16,18,20-22,26-29H,7-11,13-14,17,19H2,1-5H3,(H,39,46)(H,40,45)(H,41,47)/b12-6+/t21-,22-,26-,27-,28-,29-/m0/s1
InChIKeyIOTAZMQMIIHGKD-NNIISHPPSA-N
XLogP0.97
TPSA174.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.81
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-3-(3,5-difluorophenyl)-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]-5-methylhex-2-enamide?
The IUPAC name of (E)-N-[(2S)-3-(3,5-difluorophenyl)-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]-5-methylhex-2-enamide (CID 59753455) is (E)-N-[(2S)-3-(3,5-difluorophenyl)-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]-5-methylhex-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-3-(3,5-difluorophenyl)-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]-5-methylhex-2-enamide?
The canonical SMILES for (E)-N-[(2S)-3-(3,5-difluorophenyl)-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]-5-methylhex-2-enamide is CC(C)C/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)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-(3,5-difluorophenyl)-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]-5-methylhex-2-enamide?
The InChIKey is IOTAZMQMIIHGKD-NNIISHPPSA-N. The full InChI is InChI=1S/C36H48F2N6O8/c1-20(2)9-6-12-30(45)40-26(17-23-15-24(37)18-25(38)16-23)32(47)41-27-19-52-36(51)29-11-8-14-44(29)33(48)21(3)39-31(46)22(4)42(5)35(50)28-10-7-13-43(28)34(27)49/h6,12,15-16,18,20-22,26-29H,7-11,13-14,17,19H2,1-5H3,(H,39,46)(H,40,45)(H,41,47)/b12-6+/t21-,22-,26-,27-,28-,29-/m0/s1.
What are the key properties of (E)-N-[(2S)-3-(3,5-difluorophenyl)-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]-5-methylhex-2-enamide?
(E)-N-[(2S)-3-(3,5-difluorophenyl)-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]-5-methylhex-2-enamide has a molecular weight of 730.81 g/mol, XLogP of 0.97, 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-(3,5-difluorophenyl)-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]-5-methylhex-2-enamide is sourced from PubChem (CID 59753455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).