benzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate

C31H27N3O5 — CID 73334112

IUPACbenzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate
SMILESCOc1cc2c(cc1OC)N1C(=O)[C@@H](Cc3ccccc3)N(C(=O)OCc3ccccc3)[C@H]1c1cccnc1-2
InChIInChI=1S/C31H27N3O5/c1-37-26-17-23-24(18-27(26)38-2)33-29(22-14-9-15-32-28(22)23)34(31(36)39-19-21-12-7-4-8-13-21)25(30(33)35)16-20-10-5-3-6-11-20/h3-15,17-18,25,29H,16,19H2,1-2H3/t25-,29+/m1/s1
InChIKeyHTFKNGXQZFHZAJ-IRPSRAIASA-N
MW521.57 g/mol
LogP5.37
Rot. Bonds6

About benzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate

benzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate (PubChem CID 73334112) has the molecular formula C31H27N3O5 and a molecular weight of 521.57 g/mol. Its IUPAC name is benzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate
PubChem CID73334112
Molecular FormulaC31H27N3O5
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Namebenzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate
SMILESCOc1cc2c(cc1OC)N1C(=O)[C@@H](Cc3ccccc3)N(C(=O)OCc3ccccc3)[C@H]1c1cccnc1-2
InChIInChI=1S/C31H27N3O5/c1-37-26-17-23-24(18-27(26)38-2)33-29(22-14-9-15-32-28(22)23)34(31(36)39-19-21-12-7-4-8-13-21)25(30(33)35)16-20-10-5-3-6-11-20/h3-15,17-18,25,29H,16,19H2,1-2H3/t25-,29+/m1/s1
InChIKeyHTFKNGXQZFHZAJ-IRPSRAIASA-N
XLogP5.37
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate?
The IUPAC name of benzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate (CID 73334112) is benzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate.
What is the SMILES notation for benzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate?
The canonical SMILES for benzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate is COc1cc2c(cc1OC)N1C(=O)[C@@H](Cc3ccccc3)N(C(=O)OCc3ccccc3)[C@H]1c1cccnc1-2.
What is the InChIKey of benzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate?
The InChIKey is HTFKNGXQZFHZAJ-IRPSRAIASA-N. The full InChI is InChI=1S/C31H27N3O5/c1-37-26-17-23-24(18-27(26)38-2)33-29(22-14-9-15-32-28(22)23)34(31(36)39-19-21-12-7-4-8-13-21)25(30(33)35)16-20-10-5-3-6-11-20/h3-15,17-18,25,29H,16,19H2,1-2H3/t25-,29+/m1/s1.
What are the key properties of benzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate?
benzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate has a molecular weight of 521.57 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,6S)-4-benzyl-15,16-dimethoxy-3-oxo-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-5-carboxylate is sourced from PubChem (CID 73334112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).