(4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-ethyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

C32H43N5O7S2 — CID 10078207

About (4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-ethyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

(4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-ethyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid (PubChem CID 10078207) has the molecular formula C32H43N5O7S2 and a molecular weight of 673.86 g/mol. Its IUPAC name is (4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-ethyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-ethyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
• PubChem CID: 10078207
• Molecular Formula: C32H43N5O7S2
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.26
• IUPAC Name: (4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-ethyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
• SMILES: CC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C32H43N5O7S2/c1-6-22-27(40)35-23(17-18-10-8-7-9-11-18)28(41)37-25(30(43)44)32(4,5)46-45-31(2,3)24(29(42)34-22)36-26(39)21(33)16-19-12-14-20(38)15-13-19/h7-15,21-25,38H,6,16-17,33H2,1-5H3,(H,34,42)(H,35,40)(H,36,39)(H,37,41)(H,43,44)/t21-,22-,23-,24-,25-/m0/s1
• InChIKey: RETRPLJWVLEUOA-KEOOTSPTSA-N
• XLogP: 1.89
• TPSA: 199.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	1.89
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,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-ethyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?

The IUPAC name of (4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-ethyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid (CID 10078207) is (4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-ethyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid.

What is the SMILES notation for (4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-ethyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?

The canonical SMILES for (4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-ethyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid is CC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-ethyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?

The InChIKey is RETRPLJWVLEUOA-KEOOTSPTSA-N. The full InChI is InChI=1S/C32H43N5O7S2/c1-6-22-27(40)35-23(17-18-10-8-7-9-11-18)28(41)37-25(30(43)44)32(4,5)46-45-31(2,3)24(29(42)34-22)36-26(39)21(33)16-19-12-14-20(38)15-13-19/h7-15,21-25,38H,6,16-17,33H2,1-5H3,(H,34,42)(H,35,40)(H,36,39)(H,37,41)(H,43,44)/t21-,22-,23-,24-,25-/m0/s1.

What are the key properties of (4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-ethyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?

(4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-ethyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid has a molecular weight of 673.86 g/mol, XLogP of 1.89, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-ethyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid is sourced from PubChem (CID 10078207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).