5,7,11-triamino-7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C29H32N6O3S — CID 175357380

About 5,7,11-triamino-7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175357380) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is 5,7,11-triamino-7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 5,7,11-triamino-7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175357380
• Molecular Formula: C29H32N6O3S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.23
• IUPAC Name: 5,7,11-triamino-7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccnc(C2CCC2)c1
• InChI: InChI=1S/C29H32N6O3S/c1-2-21(36)34-18-7-4-8-19(18)35-28(38)26-23-22-16(9-10-17(30)25(22)39-26)29(32,27(37)24(23)31)15-11-12-33-20(13-15)14-5-3-6-14/h2,9-14,18-19,24H,1,3-8,30-32H2,(H,34,36)(H,35,38)/t18-,19+,24?,29?/m0/s1
• InChIKey: IOBUBVFSFBOWCR-YVJRHLKESA-N
• XLogP: 2.88
• TPSA: 166.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 5,7,11-triamino-7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175357380) is 5,7,11-triamino-7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 5,7,11-triamino-7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 5,7,11-triamino-7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccnc(C2CCC2)c1.

What is the InChIKey of 5,7,11-triamino-7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is IOBUBVFSFBOWCR-YVJRHLKESA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-2-21(36)34-18-7-4-8-19(18)35-28(38)26-23-22-16(9-10-17(30)25(22)39-26)29(32,27(37)24(23)31)15-11-12-33-20(13-15)14-5-3-6-14/h2,9-14,18-19,24H,1,3-8,30-32H2,(H,34,36)(H,35,38)/t18-,19+,24?,29?/m0/s1.

What are the key properties of 5,7,11-triamino-7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

5,7,11-triamino-7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 544.68 g/mol, XLogP of 2.88, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175357380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).