(2S)-2-[[(4R,7S,13S)-7-[(4-fluorophenyl)methyl]-13-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid

C42H52FN5O8S2 — CID 11072896

About (2S)-2-[[(4R,7S,13S)-7-[(4-fluorophenyl)methyl]-13-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(4R,7S,13S)-7-[(4-fluorophenyl)methyl]-13-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 11072896) has the molecular formula C42H52FN5O8S2 and a molecular weight of 838.04 g/mol. Its IUPAC name is (2S)-2-[[(4R,7S,13S)-7-[(4-fluorophenyl)methyl]-13-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R,7S,13S)-7-[(4-fluorophenyl)methyl]-13-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 11072896
• Molecular Formula: C42H52FN5O8S2
• Molecular Weight: 838.04 g/mol
• Exact Mass: 837.32
• IUPAC Name: (2S)-2-[[(4R,7S,13S)-7-[(4-fluorophenyl)methyl]-13-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: Cc1cc(O)cc(C)c1C[C@H](C)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)(C)SSC1(C)C
• InChI: InChI=1S/C42H52FN5O8S2/c1-23-17-29(49)18-24(2)30(23)19-25(3)36(51)47-34-38(53)44-22-33(50)45-31(20-27-13-15-28(43)16-14-27)37(52)48-35(42(6,7)58-57-41(34,4)5)39(54)46-32(40(55)56)21-26-11-9-8-10-12-26/h8-18,25,31-32,34-35,49H,19-22H2,1-7H3,(H,44,53)(H,45,50)(H,46,54)(H,47,51)(H,48,52)(H,55,56)/t25-,31-,32-,34-,35+/m0/s1
• InChIKey: XANRDWIUBJEDGB-LMSMQYTJSA-N
• XLogP: 3.90
• TPSA: 203.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.04
LogP ≤ 5	3.90
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 (2S)-2-[[(4R,7S,13S)-7-[(4-fluorophenyl)methyl]-13-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(4R,7S,13S)-7-[(4-fluorophenyl)methyl]-13-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid (CID 11072896) is (2S)-2-[[(4R,7S,13S)-7-[(4-fluorophenyl)methyl]-13-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(4R,7S,13S)-7-[(4-fluorophenyl)methyl]-13-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(4R,7S,13S)-7-[(4-fluorophenyl)methyl]-13-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid is Cc1cc(O)cc(C)c1C[C@H](C)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)(C)SSC1(C)C.

What is the InChIKey of (2S)-2-[[(4R,7S,13S)-7-[(4-fluorophenyl)methyl]-13-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is XANRDWIUBJEDGB-LMSMQYTJSA-N. The full InChI is InChI=1S/C42H52FN5O8S2/c1-23-17-29(49)18-24(2)30(23)19-25(3)36(51)47-34-38(53)44-22-33(50)45-31(20-27-13-15-28(43)16-14-27)37(52)48-35(42(6,7)58-57-41(34,4)5)39(54)46-32(40(55)56)21-26-11-9-8-10-12-26/h8-18,25,31-32,34-35,49H,19-22H2,1-7H3,(H,44,53)(H,45,50)(H,46,54)(H,47,51)(H,48,52)(H,55,56)/t25-,31-,32-,34-,35+/m0/s1.

What are the key properties of (2S)-2-[[(4R,7S,13S)-7-[(4-fluorophenyl)methyl]-13-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(4R,7S,13S)-7-[(4-fluorophenyl)methyl]-13-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 838.04 g/mol, XLogP of 3.90, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R,7S,13S)-7-[(4-fluorophenyl)methyl]-13-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11072896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).