N-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide

C29H27N3O5 — CID 101434321

IUPACN-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
SMILESCCN1C(=O)[C@@H]2[C@H](C1=O)C1(NC(=O)c3ccccc3)C=CC2(c2ccccc2)[C@H]2C(=O)N(CC)C(=O)[C@H]21
InChIInChI=1S/C29H27N3O5/c1-3-31-24(34)19-21(26(31)36)29(30-23(33)17-11-7-5-8-12-17)16-15-28(19,18-13-9-6-10-14-18)20-22(29)27(37)32(4-2)25(20)35/h5-16,19-22H,3-4H2,1-2H3,(H,30,33)/t19-,20+,21+,22-,28?,29?
InChIKeyPBCNWGUKVBSNPP-OYOZMUCBSA-N
MW497.55 g/mol
LogP1.92
Rot. Bonds5

About N-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide

N-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide (PubChem CID 101434321) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
PubChem CID101434321
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC NameN-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
SMILESCCN1C(=O)[C@@H]2[C@H](C1=O)C1(NC(=O)c3ccccc3)C=CC2(c2ccccc2)[C@H]2C(=O)N(CC)C(=O)[C@H]21
InChIInChI=1S/C29H27N3O5/c1-3-31-24(34)19-21(26(31)36)29(30-23(33)17-11-7-5-8-12-17)16-15-28(19,18-13-9-6-10-14-18)20-22(29)27(37)32(4-2)25(20)35/h5-16,19-22H,3-4H2,1-2H3,(H,30,33)/t19-,20+,21+,22-,28?,29?
InChIKeyPBCNWGUKVBSNPP-OYOZMUCBSA-N
XLogP1.92
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide
CID 102473869
N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
CID 12022149
N-[(2S,6R,8S,12R)-7-(furan-2-yl)-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
CID 12022151
methyl (1S,3aS,6aR)-5-ethyl-4,6-dioxo-3,3-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 15485050
(3aR,6aR)-5-ethyl-2-methyl-3,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,4,6-trione
CID 98226642
6,6-dimethyl-3-phenacyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64688348
N-[5-(2-amino-2-oxoethyl)-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 3293736
methyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901988
N-[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 2892403
N-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide
CID 74962129
N-methylbenzamide
CID 11954
methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100875056

Frequently Asked Questions

What is the IUPAC name of N-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
The IUPAC name of N-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide (CID 101434321) is N-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide.
What is the SMILES notation for N-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
The canonical SMILES for N-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide is CCN1C(=O)[C@@H]2[C@H](C1=O)C1(NC(=O)c3ccccc3)C=CC2(c2ccccc2)[C@H]2C(=O)N(CC)C(=O)[C@H]21.
What is the InChIKey of N-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
The InChIKey is PBCNWGUKVBSNPP-OYOZMUCBSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-3-31-24(34)19-21(26(31)36)29(30-23(33)17-11-7-5-8-12-17)16-15-28(19,18-13-9-6-10-14-18)20-22(29)27(37)32(4-2)25(20)35/h5-16,19-22H,3-4H2,1-2H3,(H,30,33)/t19-,20+,21+,22-,28?,29?.
What are the key properties of N-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide?
N-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide has a molecular weight of 497.55 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide is sourced from PubChem (CID 101434321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).