(2R,5S)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-5,8,8-trimethyl-4,7-dioxo-2-propan-2-ylnonanamide

About (2R,5S)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-5,8,8-trimethyl-4,7-dioxo-2-propan-2-ylnonanamide

(2R,5S)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-5,8,8-trimethyl-4,7-dioxo-2-propan-2-ylnonanamide (PubChem CID 149335721) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is (2R,5S)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-5,8,8-trimethyl-4,7-dioxo-2-propan-2-ylnonanamide.

Molecular Properties

Compound Name	(2R,5S)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-5,8,8-trimethyl-4,7-dioxo-2-propan-2-ylnonanamide
PubChem CID	149335721
Molecular Formula	C33H40N2O4
Molecular Weight	528.69 g/mol
Exact Mass	528.30
IUPAC Name	(2R,5S)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-5,8,8-trimethyl-4,7-dioxo-2-propan-2-ylnonanamide
SMILES	CC(C)C(CC(=O)[C@@H](C)CC(=O)C(C)(C)C)C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChI	InChI=1S/C33H40N2O4/c1-22(2)27(20-29(36)23(3)19-30(37)33(4,5)6)32(39)34-18-17-31(38)35-21-26-13-8-7-11-24(26)15-16-25-12-9-10-14-28(25)35/h7-14,22-23,27H,17-21H2,1-6H3,(H,34,39)/t23-,27?/m0/s1
InChIKey	YDERGWPNWFVZKZ-DCCUJTHKSA-N
XLogP	5.31
TPSA	83.55 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-5,8,8-trimethyl-4,7-dioxo-2-propan-2-ylnonanamide?

The IUPAC name of (2R,5S)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-5,8,8-trimethyl-4,7-dioxo-2-propan-2-ylnonanamide (CID 149335721) is (2R,5S)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-5,8,8-trimethyl-4,7-dioxo-2-propan-2-ylnonanamide.

What is the SMILES notation for (2R,5S)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-5,8,8-trimethyl-4,7-dioxo-2-propan-2-ylnonanamide?

The canonical SMILES for (2R,5S)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-5,8,8-trimethyl-4,7-dioxo-2-propan-2-ylnonanamide is CC(C)C(CC(=O)[C@@H](C)CC(=O)C(C)(C)C)C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of (2R,5S)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-5,8,8-trimethyl-4,7-dioxo-2-propan-2-ylnonanamide?

The InChIKey is YDERGWPNWFVZKZ-DCCUJTHKSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-22(2)27(20-29(36)23(3)19-30(37)33(4,5)6)32(39)34-18-17-31(38)35-21-26-13-8-7-11-24(26)15-16-25-12-9-10-14-28(25)35/h7-14,22-23,27H,17-21H2,1-6H3,(H,34,39)/t23-,27?/m0/s1.

What are the key properties of (2R,5S)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-5,8,8-trimethyl-4,7-dioxo-2-propan-2-ylnonanamide?

(2R,5S)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-5,8,8-trimethyl-4,7-dioxo-2-propan-2-ylnonanamide has a molecular weight of 528.69 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-5,8,8-trimethyl-4,7-dioxo-2-propan-2-ylnonanamide is sourced from PubChem (CID 149335721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).