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

C33H33N5O4S — CID 175149255

About 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(1R,3R)-3-(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-methyl-4-phenoxyphenyl)-6-oxo-N-[(1R,3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175149255) has the molecular formula C33H33N5O4S and a molecular weight of 595.73 g/mol. Its IUPAC name is 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(1R,3R)-3-(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-methyl-4-phenoxyphenyl)-6-oxo-N-[(1R,3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175149255
• Molecular Formula: C33H33N5O4S
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.23
• IUPAC Name: 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(1R,3R)-3-(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]1CC[C@@H](NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)C1
• InChI: InChI=1S/C33H33N5O4S/c1-3-25(39)37-18-9-10-19(16-18)38-32(41)30-27-26-23(13-14-24(34)29(26)43-30)33(36,31(40)28(27)35)22-12-11-21(15-17(22)2)42-20-7-5-4-6-8-20/h3-8,11-15,18-19,28H,1,9-10,16,34-36H2,2H3,(H,37,39)(H,38,41)/t18-,19-,28?,33?/m1/s1
• InChIKey: BZHNGHUVWZZEAC-QJFVFDDQSA-N
• XLogP: 4.32
• TPSA: 162.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.73
LogP ≤ 5	4.32
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-methyl-4-phenoxyphenyl)-6-oxo-N-[(1R,3R)-3-(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-methyl-4-phenoxyphenyl)-6-oxo-N-[(1R,3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175149255) is 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(1R,3R)-3-(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-methyl-4-phenoxyphenyl)-6-oxo-N-[(1R,3R)-3-(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-methyl-4-phenoxyphenyl)-6-oxo-N-[(1R,3R)-3-(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]1CC[C@@H](NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)C1.

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

The InChIKey is BZHNGHUVWZZEAC-QJFVFDDQSA-N. The full InChI is InChI=1S/C33H33N5O4S/c1-3-25(39)37-18-9-10-19(16-18)38-32(41)30-27-26-23(13-14-24(34)29(26)43-30)33(36,31(40)28(27)35)22-12-11-21(15-17(22)2)42-20-7-5-4-6-8-20/h3-8,11-15,18-19,28H,1,9-10,16,34-36H2,2H3,(H,37,39)(H,38,41)/t18-,19-,28?,33?/m1/s1.

What are the key properties of 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(1R,3R)-3-(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-methyl-4-phenoxyphenyl)-6-oxo-N-[(1R,3R)-3-(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 595.73 g/mol, XLogP of 4.32, 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-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(1R,3R)-3-(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 175149255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).