5,7,11-triamino-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H29N5O5S — CID 175139598

About 5,7,11-triamino-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175139598) has the molecular formula C31H29N5O5S and a molecular weight of 583.67 g/mol. Its IUPAC name is 5,7,11-triamino-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175139598
• Molecular Formula: C31H29N5O5S
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.19
• IUPAC Name: 5,7,11-triamino-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N1C[C@H](NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2)[C@@H](O)C1
• InChI: InChI=1S/C31H29N5O5S/c1-2-23(38)36-14-21(22(37)15-36)35-30(40)28-25-24-19(12-13-20(32)27(24)42-28)31(34,29(39)26(25)33)16-8-10-18(11-9-16)41-17-6-4-3-5-7-17/h2-13,21-22,26,37H,1,14-15,32-34H2,(H,35,40)/t21-,22-,26?,31?/m0/s1
• InChIKey: GACIUDBKOOPPLG-CATLLRIVSA-N
• XLogP: 2.55
• TPSA: 174.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175139598) is 5,7,11-triamino-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1C[C@H](NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2)[C@@H](O)C1.

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

The InChIKey is GACIUDBKOOPPLG-CATLLRIVSA-N. The full InChI is InChI=1S/C31H29N5O5S/c1-2-23(38)36-14-21(22(37)15-36)35-30(40)28-25-24-19(12-13-20(32)27(24)42-28)31(34,29(39)26(25)33)16-8-10-18(11-9-16)41-17-6-4-3-5-7-17/h2-13,21-22,26,37H,1,14-15,32-34H2,(H,35,40)/t21-,22-,26?,31?/m0/s1.

What are the key properties of 5,7,11-triamino-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

5,7,11-triamino-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 583.67 g/mol, XLogP of 2.55, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175139598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).