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

C43H53FN6O8S2 — CID 25108358

IUPAC(2S)-2-[[(4R,7S,13S)-13-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-7-[(4-fluorophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1cc(C(N)=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
InChIInChI=1S/C43H53FN6O8S2/c1-23-17-28(36(45)52)18-24(2)30(23)19-25(3)37(53)49-34-39(55)46-22-33(51)47-31(20-27-13-15-29(44)16-14-27)38(54)50-35(43(6,7)60-59-42(34,4)5)40(56)48-32(41(57)58)21-26-11-9-8-10-12-26/h8-18,25,31-32,34-35H,19-22H2,1-7H3,(H2,45,52)(H,46,55)(H,47,51)(H,48,56)(H,49,53)(H,50,54)(H,57,58)/t25-,31-,32-,34-,35+/m0/s1
InChIKeyUWEUXBUDBJQKPS-LMSMQYTJSA-N
MW865.06 g/mol
LogP3.30
Rot. Bonds12

About (2S)-2-[[(4R,7S,13S)-13-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-7-[(4-fluorophenyl)methyl]-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)-13-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-7-[(4-fluorophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 25108358) has the molecular formula C43H53FN6O8S2 and a molecular weight of 865.06 g/mol. Its IUPAC name is (2S)-2-[[(4R,7S,13S)-13-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-7-[(4-fluorophenyl)methyl]-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)-13-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-7-[(4-fluorophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID25108358
Molecular FormulaC43H53FN6O8S2
Molecular Weight865.06 g/mol
Exact Mass864.34
IUPAC Name(2S)-2-[[(4R,7S,13S)-13-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-7-[(4-fluorophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1cc(C(N)=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
InChIInChI=1S/C43H53FN6O8S2/c1-23-17-28(36(45)52)18-24(2)30(23)19-25(3)37(53)49-34-39(55)46-22-33(51)47-31(20-27-13-15-29(44)16-14-27)38(54)50-35(43(6,7)60-59-42(34,4)5)40(56)48-32(41(57)58)21-26-11-9-8-10-12-26/h8-18,25,31-32,34-35H,19-22H2,1-7H3,(H2,45,52)(H,46,55)(H,47,51)(H,48,56)(H,49,53)(H,50,54)(H,57,58)/t25-,31-,32-,34-,35+/m0/s1
InChIKeyUWEUXBUDBJQKPS-LMSMQYTJSA-N
XLogP3.30
TPSA225.89 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.06
LogP ≤ 53.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R,7S,13S)-13-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-7-[(4-fluorophenyl)methyl]-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)-13-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-7-[(4-fluorophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid (CID 25108358) is (2S)-2-[[(4R,7S,13S)-13-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-7-[(4-fluorophenyl)methyl]-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)-13-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-7-[(4-fluorophenyl)methyl]-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)-13-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-7-[(4-fluorophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid is Cc1cc(C(N)=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)-13-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-7-[(4-fluorophenyl)methyl]-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 UWEUXBUDBJQKPS-LMSMQYTJSA-N. The full InChI is InChI=1S/C43H53FN6O8S2/c1-23-17-28(36(45)52)18-24(2)30(23)19-25(3)37(53)49-34-39(55)46-22-33(51)47-31(20-27-13-15-29(44)16-14-27)38(54)50-35(43(6,7)60-59-42(34,4)5)40(56)48-32(41(57)58)21-26-11-9-8-10-12-26/h8-18,25,31-32,34-35H,19-22H2,1-7H3,(H2,45,52)(H,46,55)(H,47,51)(H,48,56)(H,49,53)(H,50,54)(H,57,58)/t25-,31-,32-,34-,35+/m0/s1.
What are the key properties of (2S)-2-[[(4R,7S,13S)-13-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-7-[(4-fluorophenyl)methyl]-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)-13-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-7-[(4-fluorophenyl)methyl]-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 865.06 g/mol, XLogP of 3.30, 12 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)-13-[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoyl]amino]-7-[(4-fluorophenyl)methyl]-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 25108358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).