(1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide

C28H30N2O5 — CID 51446374

IUPAC(1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@H]1[C@H]2C=C[C@@]3(O2)[C@@H]2[C@@H](C)C(=O)C[C@@H](c4ccco4)N2C(=O)[C@@H]13
InChIInChI=1S/C28H30N2O5/c1-16(10-11-18-7-4-3-5-8-18)29-26(32)23-22-12-13-28(35-22)24(23)27(33)30-19(21-9-6-14-34-21)15-20(31)17(2)25(28)30/h3-9,12-14,16-17,19,22-25H,10-11,15H2,1-2H3,(H,29,32)/t16-,17-,19-,22+,23-,24+,25-,28-/m0/s1
InChIKeySEYVRDQQSZQTJM-FHVOTDTLSA-N
MW474.56 g/mol
LogP3.22
Rot. Bonds6

About (1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide

(1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide (PubChem CID 51446374) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
PubChem CID51446374
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@H]1[C@H]2C=C[C@@]3(O2)[C@@H]2[C@@H](C)C(=O)C[C@@H](c4ccco4)N2C(=O)[C@@H]13
InChIInChI=1S/C28H30N2O5/c1-16(10-11-18-7-4-3-5-8-18)29-26(32)23-22-12-13-28(35-22)24(23)27(33)30-19(21-9-6-14-34-21)15-20(31)17(2)25(28)30/h3-9,12-14,16-17,19,22-25H,10-11,15H2,1-2H3,(H,29,32)/t16-,17-,19-,22+,23-,24+,25-,28-/m0/s1
InChIKeySEYVRDQQSZQTJM-FHVOTDTLSA-N
XLogP3.22
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide with MolForge

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Related Compounds

(1S,2R,3R,6R,9R,10R,11S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylic acid
CID 99722129
(1S,11S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylic acid
CID 154808361
(1S,2S,3S,6S,9R,10S,11S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-(4-propan-2-ylphenyl)-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 98139603
(1S,9R,10S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-(4-propan-2-ylphenyl)-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 176521272
(1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 100886493
(1S,2R,3R,6S,9R,10S,11S)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 98861408
(1S,9R,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 110210941
(1R,2R,3R,6R,9R,10R,11R)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 99980834
(1R,2R,3R,6R,9S,10S,11S)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 163083778
(1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 99980366
(1S,2R,3R,6R,9R,10R,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 92504142
(1S,11S)-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 154808750

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide?
The IUPAC name of (1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide (CID 51446374) is (1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide.
What is the SMILES notation for (1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide?
The canonical SMILES for (1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide is C[C@@H](CCc1ccccc1)NC(=O)[C@H]1[C@H]2C=C[C@@]3(O2)[C@@H]2[C@@H](C)C(=O)C[C@@H](c4ccco4)N2C(=O)[C@@H]13.
What is the InChIKey of (1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide?
The InChIKey is SEYVRDQQSZQTJM-FHVOTDTLSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-16(10-11-18-7-4-3-5-8-18)29-26(32)23-22-12-13-28(35-22)24(23)27(33)30-19(21-9-6-14-34-21)15-20(31)17(2)25(28)30/h3-9,12-14,16-17,19,22-25H,10-11,15H2,1-2H3,(H,29,32)/t16-,17-,19-,22+,23-,24+,25-,28-/m0/s1.
What are the key properties of (1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide?
(1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-[(2S)-4-phenylbutan-2-yl]-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide is sourced from PubChem (CID 51446374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).