5,7,11-triamino-6-oxo-7-(4-propan-2-yloxyphenyl)-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

C29H33N5O4S — CID 175138816

About 5,7,11-triamino-6-oxo-7-(4-propan-2-yloxyphenyl)-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-6-oxo-7-(4-propan-2-yloxyphenyl)-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 175138816) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 5,7,11-triamino-6-oxo-7-(4-propan-2-yloxyphenyl)-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-6-oxo-7-(4-propan-2-yloxyphenyl)-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: 175138816
• Molecular Formula: C29H33N5O4S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.23
• IUPAC Name: 5,7,11-triamino-6-oxo-7-(4-propan-2-yloxyphenyl)-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)c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C29H33N5O4S/c1-4-21(35)33-19-6-5-7-20(19)34-28(37)26-23-22-17(12-13-18(30)25(22)39-26)29(32,27(36)24(23)31)15-8-10-16(11-9-15)38-14(2)3/h4,8-14,19-20,24H,1,5-7,30-32H2,2-3H3,(H,33,35)(H,34,37)/t19-,20+,24?,29?/m0/s1
• InChIKey: LXYBNJOBCBORBH-WABKYECFSA-N
• XLogP: 3.01
• TPSA: 162.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	3.01
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-6-oxo-7-(4-propan-2-yloxyphenyl)-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-6-oxo-7-(4-propan-2-yloxyphenyl)-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 175138816) is 5,7,11-triamino-6-oxo-7-(4-propan-2-yloxyphenyl)-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-6-oxo-7-(4-propan-2-yloxyphenyl)-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-6-oxo-7-(4-propan-2-yloxyphenyl)-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)c1ccc(OC(C)C)cc1.

What is the InChIKey of 5,7,11-triamino-6-oxo-7-(4-propan-2-yloxyphenyl)-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 LXYBNJOBCBORBH-WABKYECFSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-4-21(35)33-19-6-5-7-20(19)34-28(37)26-23-22-17(12-13-18(30)25(22)39-26)29(32,27(36)24(23)31)15-8-10-16(11-9-15)38-14(2)3/h4,8-14,19-20,24H,1,5-7,30-32H2,2-3H3,(H,33,35)(H,34,37)/t19-,20+,24?,29?/m0/s1.

What are the key properties of 5,7,11-triamino-6-oxo-7-(4-propan-2-yloxyphenyl)-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-6-oxo-7-(4-propan-2-yloxyphenyl)-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 547.68 g/mol, XLogP of 3.01, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-6-oxo-7-(4-propan-2-yloxyphenyl)-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 175138816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).