(2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide

C80H76N8O10 — CID 139038147

IUPAC(2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide
SMILESO=C1N/C=C\c2ccc(cc2)O[C@@H](c2ccccc2)[C@H](NC(=O)[C@@H]2CCCN2C(=O)/C=C/c2ccccc2)C(=O)N[C@H]1Cc1ccccc1.O=C1N/C=C\c2ccc(cc2)O[C@@H](c2ccccc2)[C@H](NC(=O)[C@@H]2CCCN2C(=O)/C=C/c2ccccc2)C(=O)N[C@H]1Cc1ccccc1
InChIInChI=1S/2C40H38N4O5/c2*45-35(23-20-28-11-4-1-5-12-28)44-26-10-17-34(44)39(47)43-36-37(31-15-8-3-9-16-31)49-32-21-18-29(19-22-32)24-25-41-38(46)33(42-40(36)48)27-30-13-6-2-7-14-30/h2*1-9,11-16,18-25,33-34,36-37H,10,17,26-27H2,(H,41,46)(H,42,48)(H,43,47)/b2*23-20+,25-24-/t2*33-,34-,36-,37-/m00/s1
InChIKeyXZFZPOWLCJLKFK-NPDWQCEBSA-N
MW1309.53 g/mol
LogP9.65
Rot. Bonds14

About (2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide

(2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 139038147) has the molecular formula C80H76N8O10 and a molecular weight of 1309.53 g/mol. Its IUPAC name is (2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide
PubChem CID139038147
Molecular FormulaC80H76N8O10
Molecular Weight1309.53 g/mol
Exact Mass1308.57
IUPAC Name(2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide
SMILESO=C1N/C=C\c2ccc(cc2)O[C@@H](c2ccccc2)[C@H](NC(=O)[C@@H]2CCCN2C(=O)/C=C/c2ccccc2)C(=O)N[C@H]1Cc1ccccc1.O=C1N/C=C\c2ccc(cc2)O[C@@H](c2ccccc2)[C@H](NC(=O)[C@@H]2CCCN2C(=O)/C=C/c2ccccc2)C(=O)N[C@H]1Cc1ccccc1
InChIInChI=1S/2C40H38N4O5/c2*45-35(23-20-28-11-4-1-5-12-28)44-26-10-17-34(44)39(47)43-36-37(31-15-8-3-9-16-31)49-32-21-18-29(19-22-32)24-25-41-38(46)33(42-40(36)48)27-30-13-6-2-7-14-30/h2*1-9,11-16,18-25,33-34,36-37H,10,17,26-27H2,(H,41,46)(H,42,48)(H,43,47)/b2*23-20+,25-24-/t2*33-,34-,36-,37-/m00/s1
InChIKeyXZFZPOWLCJLKFK-NPDWQCEBSA-N
XLogP9.65
TPSA233.68 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.53
LogP ≤ 59.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Jubanine A
CID 101316794
N-(1-{10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),13,15,18-tetraen-6-yl}-3-methyl-1-oxobutan-2-yl)-2-(dimethylamino)propanamide
CID 5319311
Jubanine C
CID 131752168
Scutianine B
CID 45273177
Frangufoline
CID 11731186
Benzenepropanamide, alpha-(dimethylamino)-N-[2-methyl-1-[[3,3a,11,12,13,14,15,15a-octahydro-13-(1-methylpropyl)-12,15-dioxo-5,8-ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecin-1(2H)-yl]carbonyl]butyl]-
CID 5318120
Jubanine B
CID 101316795
(2S)-2-[[(6S,9R,15S,18S)-6-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2,5,8,17-tetraoxo-1,4,7,16-tetrazabicyclo[16.3.0]henicos-11-ene-15-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 155513131
(2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide
CID 132582307
N-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
CID 56597490
2-(Dimethylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide
CID 5317387
Mauritine A
CID 11353668

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide (CID 139038147) is (2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide is O=C1N/C=C\c2ccc(cc2)O[C@@H](c2ccccc2)[C@H](NC(=O)[C@@H]2CCCN2C(=O)/C=C/c2ccccc2)C(=O)N[C@H]1Cc1ccccc1.O=C1N/C=C\c2ccc(cc2)O[C@@H](c2ccccc2)[C@H](NC(=O)[C@@H]2CCCN2C(=O)/C=C/c2ccccc2)C(=O)N[C@H]1Cc1ccccc1.
What is the InChIKey of (2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is XZFZPOWLCJLKFK-NPDWQCEBSA-N. The full InChI is InChI=1S/2C40H38N4O5/c2*45-35(23-20-28-11-4-1-5-12-28)44-26-10-17-34(44)39(47)43-36-37(31-15-8-3-9-16-31)49-32-21-18-29(19-22-32)24-25-41-38(46)33(42-40(36)48)27-30-13-6-2-7-14-30/h2*1-9,11-16,18-25,33-34,36-37H,10,17,26-27H2,(H,41,46)(H,42,48)(H,43,47)/b2*23-20+,25-24-/t2*33-,34-,36-,37-/m00/s1.
What are the key properties of (2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 1309.53 g/mol, XLogP of 9.65, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139038147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).