(6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid

C26H32N4O6S2 — CID 177409158

About (6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid

(6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid (PubChem CID 177409158) has the molecular formula C26H32N4O6S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is (6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid
• PubChem CID: 177409158
• Molecular Formula: C26H32N4O6S2
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.18
• IUPAC Name: (6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid
• SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CSCCSC[C@H](C(=O)O)NC(=O)C(Cc2ccccc2)NC1=O
• InChI: InChI=1S/C26H32N4O6S2/c27-19(12-17-6-8-18(31)9-7-17)23(32)29-21-14-37-10-11-38-15-22(26(35)36)30-24(33)20(28-25(21)34)13-16-4-2-1-3-5-16/h1-9,19-22,31H,10-15,27H2,(H,28,34)(H,29,32)(H,30,33)(H,35,36)/t19-,20?,21?,22+/m0/s1
• InChIKey: XTNTVKAXESNCMO-ZGJBTBESSA-N
• XLogP: 0.52
• TPSA: 170.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid?

The IUPAC name of (6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid (CID 177409158) is (6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid.

What is the SMILES notation for (6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid?

The canonical SMILES for (6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid is N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CSCCSC[C@H](C(=O)O)NC(=O)C(Cc2ccccc2)NC1=O.

What is the InChIKey of (6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid?

The InChIKey is XTNTVKAXESNCMO-ZGJBTBESSA-N. The full InChI is InChI=1S/C26H32N4O6S2/c27-19(12-17-6-8-18(31)9-7-17)23(32)29-21-14-37-10-11-38-15-22(26(35)36)30-24(33)20(28-25(21)34)13-16-4-2-1-3-5-16/h1-9,19-22,31H,10-15,27H2,(H,28,34)(H,29,32)(H,30,33)(H,35,36)/t19-,20?,21?,22+/m0/s1.

What are the key properties of (6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid?

(6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid has a molecular weight of 560.70 g/mol, XLogP of 0.52, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxylic acid is sourced from PubChem (CID 177409158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).