benzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate

C25H23N5O4 — CID 78140931

IUPACbenzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)C(=O)N1CCc2c(nc3cccc4c3c2N=NC4=O)C1
InChIInChI=1S/C25H23N5O4/c1-25(2,27-24(33)34-14-15-7-4-3-5-8-15)23(32)30-12-11-16-19(13-30)26-18-10-6-9-17-20(18)21(16)28-29-22(17)31/h3-10H,11-14H2,1-2H3,(H,27,33)
InChIKeySUPZBSKEAVGUEK-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.06
Rot. Bonds4

About benzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate

benzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate (PubChem CID 78140931) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is benzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate
PubChem CID78140931
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Namebenzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)C(=O)N1CCc2c(nc3cccc4c3c2N=NC4=O)C1
InChIInChI=1S/C25H23N5O4/c1-25(2,27-24(33)34-14-15-7-4-3-5-8-15)23(32)30-12-11-16-19(13-30)26-18-10-6-9-17-20(18)21(16)28-29-22(17)31/h3-10H,11-14H2,1-2H3,(H,27,33)
InChIKeySUPZBSKEAVGUEK-UHFFFAOYSA-N
XLogP4.06
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate (CID 78140931) is benzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate is CC(C)(NC(=O)OCc1ccccc1)C(=O)N1CCc2c(nc3cccc4c3c2N=NC4=O)C1.
What is the InChIKey of benzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate?
The InChIKey is SUPZBSKEAVGUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-25(2,27-24(33)34-14-15-7-4-3-5-8-15)23(32)30-12-11-16-19(13-30)26-18-10-6-9-17-20(18)21(16)28-29-22(17)31/h3-10H,11-14H2,1-2H3,(H,27,33).
What are the key properties of benzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate?
benzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate has a molecular weight of 457.49 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-methyl-1-oxo-1-(14-oxo-5,8,15,16-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9,11,13(17),15-hexaen-5-yl)propan-2-yl]carbamate is sourced from PubChem (CID 78140931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).