(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide

C38H52F2N6O8 — CID 59753458

IUPAC(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide
SMILESCCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](CC)CN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C38H52F2N6O8/c1-6-8-9-10-13-32(47)42-28(17-25-15-26(39)19-27(40)16-25)34(49)43-29-21-54-38(53)31-18-24(7-2)20-46(31)35(50)22(3)41-33(48)23(4)44(5)37(52)30-12-11-14-45(30)36(29)51/h10,13,15-16,19,22-24,28-31H,6-9,11-12,14,17-18,20-21H2,1-5H3,(H,41,48)(H,42,47)(H,43,49)/b13-10+/t22-,23-,24+,28-,29-,30-,31-/m0/s1
InChIKeyHAPUPEYDBSXDIH-TUGKVDPUSA-N
MW758.86 g/mol
LogP1.75
Rot. Bonds10

About (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide

(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide (PubChem CID 59753458) has the molecular formula C38H52F2N6O8 and a molecular weight of 758.86 g/mol. Its IUPAC name is (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide
PubChem CID59753458
Molecular FormulaC38H52F2N6O8
Molecular Weight758.86 g/mol
Exact Mass758.38
IUPAC Name(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide
SMILESCCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](CC)CN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C38H52F2N6O8/c1-6-8-9-10-13-32(47)42-28(17-25-15-26(39)19-27(40)16-25)34(49)43-29-21-54-38(53)31-18-24(7-2)20-46(31)35(50)22(3)41-33(48)23(4)44(5)37(52)30-12-11-14-45(30)36(29)51/h10,13,15-16,19,22-24,28-31H,6-9,11-12,14,17-18,20-21H2,1-5H3,(H,41,48)(H,42,47)(H,43,49)/b13-10+/t22-,23-,24+,28-,29-,30-,31-/m0/s1
InChIKeyHAPUPEYDBSXDIH-TUGKVDPUSA-N
XLogP1.75
TPSA174.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.86
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide?
The IUPAC name of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide (CID 59753458) is (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide?
The canonical SMILES for (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide is CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](CC)CN2C(=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-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide?
The InChIKey is HAPUPEYDBSXDIH-TUGKVDPUSA-N. The full InChI is InChI=1S/C38H52F2N6O8/c1-6-8-9-10-13-32(47)42-28(17-25-15-26(39)19-27(40)16-25)34(49)43-29-21-54-38(53)31-18-24(7-2)20-46(31)35(50)22(3)41-33(48)23(4)44(5)37(52)30-12-11-14-45(30)36(29)51/h10,13,15-16,19,22-24,28-31H,6-9,11-12,14,17-18,20-21H2,1-5H3,(H,41,48)(H,42,47)(H,43,49)/b13-10+/t22-,23-,24+,28-,29-,30-,31-/m0/s1.
What are the key properties of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide?
(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide has a molecular weight of 758.86 g/mol, XLogP of 1.75, 10 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-[[(3S,7S,9R,13S,16S,19S)-9-ethyl-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]-1-oxopropan-2-yl]hept-2-enamide is sourced from PubChem (CID 59753458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).