(E)-N-[(2S)-3-(3-aminophenyl)-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

C39H55N7O8 — CID 88991806

IUPAC(E)-N-[(2S)-3-(3-aminophenyl)-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](Cc1cccc(N)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/C39H55N7O8/c1-4-5-6-7-18-32(47)42-28(23-26-13-10-14-27(40)22-26)34(48)43-33-25(3)54-39(53)31-17-12-21-46(31)36(50)24(2)41-35(49)29-15-8-9-19-44(29)37(51)30-16-11-20-45(30)38(33)52/h7,10,13-14,18,22,24-25,28-31,33H,4-6,8-9,11-12,15-17,19-21,23,40H2,1-3H3,(H,41,49)(H,42,47)(H,43,48)/b18-7+/t24-,25-,28-,29-,30-,31-,33-/m0/s1
InChIKeyCFVGPLSGVOBWTP-OSHIGKHMSA-N
MW749.91 g/mol
LogP1.34
Rot. Bonds9

About (E)-N-[(2S)-3-(3-aminophenyl)-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-aminophenyl)-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 88991806) has the molecular formula C39H55N7O8 and a molecular weight of 749.91 g/mol. Its IUPAC name is (E)-N-[(2S)-3-(3-aminophenyl)-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-aminophenyl)-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 CID88991806
Molecular FormulaC39H55N7O8
Molecular Weight749.91 g/mol
Exact Mass749.41
IUPAC Name(E)-N-[(2S)-3-(3-aminophenyl)-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](Cc1cccc(N)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/C39H55N7O8/c1-4-5-6-7-18-32(47)42-28(23-26-13-10-14-27(40)22-26)34(48)43-33-25(3)54-39(53)31-17-12-21-46(31)36(50)24(2)41-35(49)29-15-8-9-19-44(29)37(51)30-16-11-20-45(30)38(33)52/h7,10,13-14,18,22,24-25,28-31,33H,4-6,8-9,11-12,15-17,19-21,23,40H2,1-3H3,(H,41,49)(H,42,47)(H,43,48)/b18-7+/t24-,25-,28-,29-,30-,31-,33-/m0/s1
InChIKeyCFVGPLSGVOBWTP-OSHIGKHMSA-N
XLogP1.34
TPSA200.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.91
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-aminophenyl)-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-aminophenyl)-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 88991806) is (E)-N-[(2S)-3-(3-aminophenyl)-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-aminophenyl)-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-aminophenyl)-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](Cc1cccc(N)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-aminophenyl)-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 CFVGPLSGVOBWTP-OSHIGKHMSA-N. The full InChI is InChI=1S/C39H55N7O8/c1-4-5-6-7-18-32(47)42-28(23-26-13-10-14-27(40)22-26)34(48)43-33-25(3)54-39(53)31-17-12-21-46(31)36(50)24(2)41-35(49)29-15-8-9-19-44(29)37(51)30-16-11-20-45(30)38(33)52/h7,10,13-14,18,22,24-25,28-31,33H,4-6,8-9,11-12,15-17,19-21,23,40H2,1-3H3,(H,41,49)(H,42,47)(H,43,48)/b18-7+/t24-,25-,28-,29-,30-,31-,33-/m0/s1.
What are the key properties of (E)-N-[(2S)-3-(3-aminophenyl)-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-aminophenyl)-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 749.91 g/mol, XLogP of 1.34, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-3-(3-aminophenyl)-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 88991806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).