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

C32H31N5O4S — CID 175138047

About N-[(3R)-1-[(5R,7R)-5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]pyrrolidin-3-yl]prop-2-enamide

N-[(3R)-1-[(5R,7R)-5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 175138047) has the molecular formula C32H31N5O4S and a molecular weight of 581.70 g/mol. Its IUPAC name is N-[(3R)-1-[(5R,7R)-5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[(5R,7R)-5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 175138047
• Molecular Formula: C32H31N5O4S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.21
• IUPAC Name: N-[(3R)-1-[(5R,7R)-5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@@H]1CCN(C(=O)c2sc3c(N)ccc4c3c2[C@@H](N)C(=O)[C@@]4(N)c2ccc(Oc3ccccc3)cc2C)C1
• InChI: InChI=1S/C32H31N5O4S/c1-3-24(38)36-18-13-14-37(16-18)31(40)29-26-25-22(11-12-23(33)28(25)42-29)32(35,30(39)27(26)34)21-10-9-20(15-17(21)2)41-19-7-5-4-6-8-19/h3-12,15,18,27H,1,13-14,16,33-35H2,2H3,(H,36,38)/t18-,27-,32-/m1/s1
• InChIKey: VUVXPLBHHKJMFH-WGJCSYENSA-N
• XLogP: 3.89
• TPSA: 153.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
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 N-[(3R)-1-[(5R,7R)-5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R)-1-[(5R,7R)-5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]pyrrolidin-3-yl]prop-2-enamide (CID 175138047) is N-[(3R)-1-[(5R,7R)-5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]pyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3R)-1-[(5R,7R)-5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]pyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R)-1-[(5R,7R)-5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCN(C(=O)c2sc3c(N)ccc4c3c2[C@@H](N)C(=O)[C@@]4(N)c2ccc(Oc3ccccc3)cc2C)C1.

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

The InChIKey is VUVXPLBHHKJMFH-WGJCSYENSA-N. The full InChI is InChI=1S/C32H31N5O4S/c1-3-24(38)36-18-13-14-37(16-18)31(40)29-26-25-22(11-12-23(33)28(25)42-29)32(35,30(39)27(26)34)21-10-9-20(15-17(21)2)41-19-7-5-4-6-8-19/h3-12,15,18,27H,1,13-14,16,33-35H2,2H3,(H,36,38)/t18-,27-,32-/m1/s1.

What are the key properties of N-[(3R)-1-[(5R,7R)-5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]pyrrolidin-3-yl]prop-2-enamide?

N-[(3R)-1-[(5R,7R)-5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 581.70 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[(5R,7R)-5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 175138047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).