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

C31H41N5O7S2 — CID 71450979

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

(4R,7R,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-[(1R)-1-phenylethyl]-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid (PubChem CID 71450979) has the molecular formula C31H41N5O7S2 and a molecular weight of 659.83 g/mol. Its IUPAC name is (4R,7R,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-[(1R)-1-phenylethyl]-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,7R,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-[(1R)-1-phenylethyl]-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
• PubChem CID: 71450979
• Molecular Formula: C31H41N5O7S2
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.24
• IUPAC Name: (4R,7R,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-[(1R)-1-phenylethyl]-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
• SMILES: C[C@H](c1ccccc1)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C31H41N5O7S2/c1-17(19-9-7-6-8-10-19)23-27(40)36-25(29(42)43)31(4,5)45-44-30(2,3)24(28(41)33-16-22(38)34-23)35-26(39)21(32)15-18-11-13-20(37)14-12-18/h6-14,17,21,23-25,37H,15-16,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t17-,21+,23-,24-,25-/m1/s1
• InChIKey: VPKHEHMSYIDIAS-CKRZHRKOSA-N
• XLogP: 1.67
• TPSA: 199.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	1.67
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 (4R,7R,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-[(1R)-1-phenylethyl]-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?

The IUPAC name of (4R,7R,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-[(1R)-1-phenylethyl]-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid (CID 71450979) is (4R,7R,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-[(1R)-1-phenylethyl]-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid.

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

The canonical SMILES for (4R,7R,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-[(1R)-1-phenylethyl]-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid is C[C@H](c1ccccc1)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O.

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

The InChIKey is VPKHEHMSYIDIAS-CKRZHRKOSA-N. The full InChI is InChI=1S/C31H41N5O7S2/c1-17(19-9-7-6-8-10-19)23-27(40)36-25(29(42)43)31(4,5)45-44-30(2,3)24(28(41)33-16-22(38)34-23)35-26(39)21(32)15-18-11-13-20(37)14-12-18/h6-14,17,21,23-25,37H,15-16,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t17-,21+,23-,24-,25-/m1/s1.

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

(4R,7R,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-[(1R)-1-phenylethyl]-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid has a molecular weight of 659.83 g/mol, XLogP of 1.67, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-[(1R)-1-phenylethyl]-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid is sourced from PubChem (CID 71450979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).