(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

C28H35N5O7S2 — CID 10031779

About (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid (PubChem CID 10031779) has the molecular formula C28H35N5O7S2 and a molecular weight of 617.75 g/mol. Its IUPAC name is (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
• PubChem CID: 10031779
• Molecular Formula: C28H35N5O7S2
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.20
• IUPAC Name: (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
• SMILES: CC1(C)SSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C28H35N5O7S2/c1-28(2)23(33-24(36)19(29)12-17-8-10-18(34)11-9-17)26(38)30-14-22(35)31-20(13-16-6-4-3-5-7-16)25(37)32-21(27(39)40)15-41-42-28/h3-11,19-21,23,34H,12-15,29H2,1-2H3,(H,30,38)(H,31,35)(H,32,37)(H,33,36)(H,39,40)/t19-,20-,21+,23-/m0/s1
• InChIKey: JMRAKKZUPDWVTJ-QXUYBEEESA-N
• XLogP: 0.33
• TPSA: 199.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	7
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 (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?

The IUPAC name of (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid (CID 10031779) is (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid.

What is the SMILES notation for (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?

The canonical SMILES for (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid is CC1(C)SSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1.

What is the InChIKey of (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?

The InChIKey is JMRAKKZUPDWVTJ-QXUYBEEESA-N. The full InChI is InChI=1S/C28H35N5O7S2/c1-28(2)23(33-24(36)19(29)12-17-8-10-18(34)11-9-17)26(38)30-14-22(35)31-20(13-16-6-4-3-5-7-16)25(37)32-21(27(39)40)15-41-42-28/h3-11,19-21,23,34H,12-15,29H2,1-2H3,(H,30,38)(H,31,35)(H,32,37)(H,33,36)(H,39,40)/t19-,20-,21+,23-/m0/s1.

What are the key properties of (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?

(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid has a molecular weight of 617.75 g/mol, XLogP of 0.33, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid is sourced from PubChem (CID 10031779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).