benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate

About benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate

benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate (PubChem CID 146416498) has the molecular formula C29H34N8O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate.

Molecular Properties

Compound Name	benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate
PubChem CID	146416498
Molecular Formula	C29H34N8O4
Molecular Weight	558.64 g/mol
Exact Mass	558.27
IUPAC Name	benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate
SMILES	CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](CCCNC(=O)OCc1ccccc1)CN3C
InChI	InChI=1S/C29H34N8O4/c1-4-36-24(13-18(2)34-36)27(39)33-28-32-22-14-20(26(30)38)15-23-25(22)37(28)21(16-35(23)3)11-8-12-31-29(40)41-17-19-9-6-5-7-10-19/h5-7,9-10,13-15,21H,4,8,11-12,16-17H2,1-3H3,(H2,30,38)(H,31,40)(H,32,33,39)/t21-/m0/s1
InChIKey	BWHRDEJSYAFKBU-NRFANRHFSA-N
XLogP	3.61
TPSA	149.40 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate?

The IUPAC name of benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate (CID 146416498) is benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate.

What is the SMILES notation for benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate?

The canonical SMILES for benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](CCCNC(=O)OCc1ccccc1)CN3C.

What is the InChIKey of benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate?

The InChIKey is BWHRDEJSYAFKBU-NRFANRHFSA-N. The full InChI is InChI=1S/C29H34N8O4/c1-4-36-24(13-18(2)34-36)27(39)33-28-32-22-14-20(26(30)38)15-23-25(22)37(28)21(16-35(23)3)11-8-12-31-29(40)41-17-19-9-6-5-7-10-19/h5-7,9-10,13-15,21H,4,8,11-12,16-17H2,1-3H3,(H2,30,38)(H,31,40)(H,32,33,39)/t21-/m0/s1.

What are the key properties of benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate?

benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate has a molecular weight of 558.64 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate is sourced from PubChem (CID 146416498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).