[(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate

C27H23N3O6 — CID 100934345

IUPAC[(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate
SMILESCC1OC(=O)[C@]2(C(=O)O[C@@H](C)c3ccccc3)[C@@H]3C4C=CC(n5c(=O)n(-c6ccccc6)c(=O)n54)C132
InChIInChI=1S/C27H23N3O6/c1-15(17-9-5-3-6-10-17)35-22(31)27-21-19-13-14-20(26(21,27)16(2)36-23(27)32)30-25(34)28(24(33)29(19)30)18-11-7-4-8-12-18/h3-16,19-21H,1-2H3/t15-,16?,19?,20?,21+,26?,27+/m0/s1
InChIKeyJLVMGTYZJPSCMY-NQQAYZRWSA-N
MW485.50 g/mol
LogP2.32
Rot. Bonds4

About [(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate

[(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate (PubChem CID 100934345) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate
PubChem CID100934345
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC Name[(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate
SMILESCC1OC(=O)[C@]2(C(=O)O[C@@H](C)c3ccccc3)[C@@H]3C4C=CC(n5c(=O)n(-c6ccccc6)c(=O)n54)C132
InChIInChI=1S/C27H23N3O6/c1-15(17-9-5-3-6-10-17)35-22(31)27-21-19-13-14-20(26(21,27)16(2)36-23(27)32)30-25(34)28(24(33)29(19)30)18-11-7-4-8-12-18/h3-16,19-21H,1-2H3/t15-,16?,19?,20?,21+,26?,27+/m0/s1
InChIKeyJLVMGTYZJPSCMY-NQQAYZRWSA-N
XLogP2.32
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate with MolForge

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Related Compounds

(3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione
CID 100934439
(1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone
CID 119079357
(1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557215
(1S,7S,8S,11R)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557212
(1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione
CID 11090110
(1S,7R,8R,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-8-carbonitrile
CID 94037201
(1S,7S,8R,11R)-8,9,10,11-tetramethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98163682
(1S,7S,8R,9S,10R,11R)-9,10-dibromo-8-fluoro-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 98556041
10-methyl-4-phenyl-8,9-bis(trideuteriomethyl)-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 90487313
(1S,7S,8S,11S)-9,10-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98164309
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate?
The IUPAC name of [(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate (CID 100934345) is [(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate.
What is the SMILES notation for [(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate?
The canonical SMILES for [(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate is CC1OC(=O)[C@]2(C(=O)O[C@@H](C)c3ccccc3)[C@@H]3C4C=CC(n5c(=O)n(-c6ccccc6)c(=O)n54)C132.
What is the InChIKey of [(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate?
The InChIKey is JLVMGTYZJPSCMY-NQQAYZRWSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-15(17-9-5-3-6-10-17)35-22(31)27-21-19-13-14-20(26(21,27)16(2)36-23(27)32)30-25(34)28(24(33)29(19)30)18-11-7-4-8-12-18/h3-16,19-21H,1-2H3/t15-,16?,19?,20?,21+,26?,27+/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate?
[(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate has a molecular weight of 485.50 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate is sourced from PubChem (CID 100934345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).