methyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate

C30H30N2O7 — CID 16758911

IUPACmethyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate
SMILESCCC(=O)[C@]12O[C@@]3(C4C(=O)OCCC41)N(Cc1ccccc1)C(C)=C(C(=O)OC)C(c1ccccc1)N3C2=O
InChIInChI=1S/C30H30N2O7/c1-4-22(33)29-21-15-16-38-27(35)24(21)30(39-29)31(17-19-11-7-5-8-12-19)18(2)23(26(34)37-3)25(32(30)28(29)36)20-13-9-6-10-14-20/h5-14,21,24-25H,4,15-17H2,1-3H3/t21?,24?,25?,29-,30+/m1/s1
InChIKeyZJKRSKDXJUJFDW-VUGZBWBSSA-N
MW530.58 g/mol
LogP3.11
Rot. Bonds6

About methyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate

methyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate (PubChem CID 16758911) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is methyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate.

Molecular Properties

Compound Namemethyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate
PubChem CID16758911
Molecular FormulaC30H30N2O7
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Namemethyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate
SMILESCCC(=O)[C@]12O[C@@]3(C4C(=O)OCCC41)N(Cc1ccccc1)C(C)=C(C(=O)OC)C(c1ccccc1)N3C2=O
InChIInChI=1S/C30H30N2O7/c1-4-22(33)29-21-15-16-38-27(35)24(21)30(39-29)31(17-19-11-7-5-8-12-19)18(2)23(26(34)37-3)25(32(30)28(29)36)20-13-9-6-10-14-20/h5-14,21,24-25H,4,15-17H2,1-3H3/t21?,24?,25?,29-,30+/m1/s1
InChIKeyZJKRSKDXJUJFDW-VUGZBWBSSA-N
XLogP3.11
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate?
The IUPAC name of methyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate (CID 16758911) is methyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate.
What is the SMILES notation for methyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate?
The canonical SMILES for methyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate is CCC(=O)[C@]12O[C@@]3(C4C(=O)OCCC41)N(Cc1ccccc1)C(C)=C(C(=O)OC)C(c1ccccc1)N3C2=O.
What is the InChIKey of methyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate?
The InChIKey is ZJKRSKDXJUJFDW-VUGZBWBSSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-4-22(33)29-21-15-16-38-27(35)24(21)30(39-29)31(17-19-11-7-5-8-12-19)18(2)23(26(34)37-3)25(32(30)28(29)36)20-13-9-6-10-14-20/h5-14,21,24-25H,4,15-17H2,1-3H3/t21?,24?,25?,29-,30+/m1/s1.
What are the key properties of methyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate?
methyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,8R)-14-benzyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate is sourced from PubChem (CID 16758911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).