(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide

C39H52F2N6O8 — CID 127025929

IUPAC(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-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]1C(=O)N2CCC[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H]1C
InChIInChI=1S/C39H52F2N6O8/c1-4-5-6-7-15-32(48)43-28(21-25-19-26(40)22-27(41)20-25)34(49)44-33-24(3)55-39(54)31-14-11-18-47(31)36(51)23(2)42-35(50)29-12-8-9-16-45(29)37(52)30-13-10-17-46(30)38(33)53/h7,15,19-20,22-24,28-31,33H,4-6,8-14,16-18,21H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/b15-7+/t23-,24-,28-,29-,30-,31-,33-/m0/s1
InChIKeyONWAIXMTMWCLOZ-ZHZUKTBISA-N
MW770.88 g/mol
LogP2.04
Rot. Bonds9

About (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide

(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide (PubChem CID 127025929) has the molecular formula C39H52F2N6O8 and a molecular weight of 770.88 g/mol. Its IUPAC name is (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide
PubChem CID127025929
Molecular FormulaC39H52F2N6O8
Molecular Weight770.88 g/mol
Exact Mass770.38
IUPAC Name(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-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]1C(=O)N2CCC[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H]1C
InChIInChI=1S/C39H52F2N6O8/c1-4-5-6-7-15-32(48)43-28(21-25-19-26(40)22-27(41)20-25)34(49)44-33-24(3)55-39(54)31-14-11-18-47(31)36(51)23(2)42-35(50)29-12-8-9-16-45(29)37(52)30-13-10-17-46(30)38(33)53/h7,15,19-20,22-24,28-31,33H,4-6,8-14,16-18,21H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/b15-7+/t23-,24-,28-,29-,30-,31-,33-/m0/s1
InChIKeyONWAIXMTMWCLOZ-ZHZUKTBISA-N
XLogP2.04
TPSA174.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.88
LogP ≤ 52.04
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,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-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,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide?
The IUPAC name of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide (CID 127025929) is (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide?
The canonical SMILES for (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-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]1C(=O)N2CCC[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H]1C.
What is the InChIKey of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide?
The InChIKey is ONWAIXMTMWCLOZ-ZHZUKTBISA-N. The full InChI is InChI=1S/C39H52F2N6O8/c1-4-5-6-7-15-32(48)43-28(21-25-19-26(40)22-27(41)20-25)34(49)44-33-24(3)55-39(54)31-14-11-18-47(31)36(51)23(2)42-35(50)29-12-8-9-16-45(29)37(52)30-13-10-17-46(30)38(33)53/h7,15,19-20,22-24,28-31,33H,4-6,8-14,16-18,21H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/b15-7+/t23-,24-,28-,29-,30-,31-,33-/m0/s1.
What are the key properties of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide?
(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide has a molecular weight of 770.88 g/mol, XLogP of 2.04, 9 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,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide is sourced from PubChem (CID 127025929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).