(3S,6R,11R,14S)-3-(hydroxymethyl)-6-[[4-(4-hydroxyphenyl)benzoyl]amino]-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid

C27H30N4O8S2 — CID 11801761

About (3S,6R,11R,14S)-3-(hydroxymethyl)-6-[[4-(4-hydroxyphenyl)benzoyl]amino]-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid

(3S,6R,11R,14S)-3-(hydroxymethyl)-6-[[4-(4-hydroxyphenyl)benzoyl]amino]-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid (PubChem CID 11801761) has the molecular formula C27H30N4O8S2 and a molecular weight of 602.69 g/mol. Its IUPAC name is (3S,6R,11R,14S)-3-(hydroxymethyl)-6-[[4-(4-hydroxyphenyl)benzoyl]amino]-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6R,11R,14S)-3-(hydroxymethyl)-6-[[4-(4-hydroxyphenyl)benzoyl]amino]-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid
• PubChem CID: 11801761
• Molecular Formula: C27H30N4O8S2
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.15
• IUPAC Name: (3S,6R,11R,14S)-3-(hydroxymethyl)-6-[[4-(4-hydroxyphenyl)benzoyl]amino]-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid
• SMILES: O=C(N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)c1ccc(-c2ccc(O)cc2)cc1
• InChI: InChI=1S/C27H30N4O8S2/c32-12-19-26(37)31-11-1-2-22(31)25(36)30-21(27(38)39)14-41-40-13-20(24(35)28-19)29-23(34)17-5-3-15(4-6-17)16-7-9-18(33)10-8-16/h3-10,19-22,32-33H,1-2,11-14H2,(H,28,35)(H,29,34)(H,30,36)(H,38,39)/t19-,20-,21-,22-/m0/s1
• InChIKey: WUSXZUZLWYSGJE-CMOCDZPBSA-N
• XLogP: 0.59
• TPSA: 185.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,11R,14S)-3-(hydroxymethyl)-6-[[4-(4-hydroxyphenyl)benzoyl]amino]-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid?

The IUPAC name of (3S,6R,11R,14S)-3-(hydroxymethyl)-6-[[4-(4-hydroxyphenyl)benzoyl]amino]-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid (CID 11801761) is (3S,6R,11R,14S)-3-(hydroxymethyl)-6-[[4-(4-hydroxyphenyl)benzoyl]amino]-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid.

What is the SMILES notation for (3S,6R,11R,14S)-3-(hydroxymethyl)-6-[[4-(4-hydroxyphenyl)benzoyl]amino]-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid?

The canonical SMILES for (3S,6R,11R,14S)-3-(hydroxymethyl)-6-[[4-(4-hydroxyphenyl)benzoyl]amino]-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid is O=C(N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)c1ccc(-c2ccc(O)cc2)cc1.

What is the InChIKey of (3S,6R,11R,14S)-3-(hydroxymethyl)-6-[[4-(4-hydroxyphenyl)benzoyl]amino]-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid?

The InChIKey is WUSXZUZLWYSGJE-CMOCDZPBSA-N. The full InChI is InChI=1S/C27H30N4O8S2/c32-12-19-26(37)31-11-1-2-22(31)25(36)30-21(27(38)39)14-41-40-13-20(24(35)28-19)29-23(34)17-5-3-15(4-6-17)16-7-9-18(33)10-8-16/h3-10,19-22,32-33H,1-2,11-14H2,(H,28,35)(H,29,34)(H,30,36)(H,38,39)/t19-,20-,21-,22-/m0/s1.

What are the key properties of (3S,6R,11R,14S)-3-(hydroxymethyl)-6-[[4-(4-hydroxyphenyl)benzoyl]amino]-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid?

(3S,6R,11R,14S)-3-(hydroxymethyl)-6-[[4-(4-hydroxyphenyl)benzoyl]amino]-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid has a molecular weight of 602.69 g/mol, XLogP of 0.59, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,11R,14S)-3-(hydroxymethyl)-6-[[4-(4-hydroxyphenyl)benzoyl]amino]-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxylic acid is sourced from PubChem (CID 11801761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).