(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99752503) has the molecular formula C33H48N4O5 and a molecular weight of 580.77 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	99752503
Molecular Formula	C33H48N4O5
Molecular Weight	580.77 g/mol
Exact Mass	580.36
IUPAC Name	(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CCCN(CCC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C
InChI	InChI=1S/C33H48N4O5/c1-6-17-36(18-7-2)19-20-37-29(31(39)35-25-10-8-9-21(3)22(25)4)33-16-15-26(42-33)27(28(33)32(37)40)30(38)34-23-11-13-24(41-5)14-12-23/h11-16,21-22,25-29H,6-10,17-20H2,1-5H3,(H,34,38)(H,35,39)/t21-,22+,25-,26+,27-,28+,29+,33+/m1/s1
InChIKey	BGEJTPLHYBYIOK-WCSZHWDHSA-N
XLogP	3.85
TPSA	100.21 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99752503) is (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCN(CCC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C.

What is the InChIKey of (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is BGEJTPLHYBYIOK-WCSZHWDHSA-N. The full InChI is InChI=1S/C33H48N4O5/c1-6-17-36(18-7-2)19-20-37-29(31(39)35-25-10-8-9-21(3)22(25)4)33-16-15-26(42-33)27(28(33)32(37)40)30(38)34-23-11-13-24(41-5)14-12-23/h11-16,21-22,25-29H,6-10,17-20H2,1-5H3,(H,34,38)(H,35,39)/t21-,22+,25-,26+,27-,28+,29+,33+/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 580.77 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99752503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).