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

C37H43FN6O8S2 — CID 10056035

IUPAC(2S)-2-[[(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-fluorophenyl)methyl]-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C37H43FN6O8S2/c1-37(2)31(44-32(47)26(39)16-22-10-14-25(45)15-11-22)35(50)40-19-30(46)41-27(17-23-8-12-24(38)13-9-23)33(48)43-29(20-53-54-37)34(49)42-28(36(51)52)18-21-6-4-3-5-7-21/h3-15,26-29,31,45H,16-20,39H2,1-2H3,(H,40,50)(H,41,46)(H,42,49)(H,43,48)(H,44,47)(H,51,52)/t26-,27-,28-,29-,31-/m0/s1
InChIKeyZZJQYPCWCUPXMY-OLAIZJASSA-N
MW782.92 g/mol
LogP1.20
Rot. Bonds11

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

(2S)-2-[[(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-fluorophenyl)methyl]-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 10056035) has the molecular formula C37H43FN6O8S2 and a molecular weight of 782.92 g/mol. Its IUPAC name is (2S)-2-[[(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-fluorophenyl)methyl]-14,14-dimethyl-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)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-fluorophenyl)methyl]-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID10056035
Molecular FormulaC37H43FN6O8S2
Molecular Weight782.92 g/mol
Exact Mass782.26
IUPAC Name(2S)-2-[[(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-fluorophenyl)methyl]-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C37H43FN6O8S2/c1-37(2)31(44-32(47)26(39)16-22-10-14-25(45)15-11-22)35(50)40-19-30(46)41-27(17-23-8-12-24(38)13-9-23)33(48)43-29(20-53-54-37)34(49)42-28(36(51)52)18-21-6-4-3-5-7-21/h3-15,26-29,31,45H,16-20,39H2,1-2H3,(H,40,50)(H,41,46)(H,42,49)(H,43,48)(H,44,47)(H,51,52)/t26-,27-,28-,29-,31-/m0/s1
InChIKeyZZJQYPCWCUPXMY-OLAIZJASSA-N
XLogP1.20
TPSA229.05 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.92
LogP ≤ 51.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-fluorophenyl)methyl]-14,14-dimethyl-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)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-fluorophenyl)methyl]-14,14-dimethyl-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)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-fluorophenyl)methyl]-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid (CID 10056035) is (2S)-2-[[(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-fluorophenyl)methyl]-14,14-dimethyl-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)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-fluorophenyl)methyl]-14,14-dimethyl-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)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-fluorophenyl)methyl]-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid is CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-[[(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-fluorophenyl)methyl]-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZZJQYPCWCUPXMY-OLAIZJASSA-N. The full InChI is InChI=1S/C37H43FN6O8S2/c1-37(2)31(44-32(47)26(39)16-22-10-14-25(45)15-11-22)35(50)40-19-30(46)41-27(17-23-8-12-24(38)13-9-23)33(48)43-29(20-53-54-37)34(49)42-28(36(51)52)18-21-6-4-3-5-7-21/h3-15,26-29,31,45H,16-20,39H2,1-2H3,(H,40,50)(H,41,46)(H,42,49)(H,43,48)(H,44,47)(H,51,52)/t26-,27-,28-,29-,31-/m0/s1.
What are the key properties of (2S)-2-[[(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-fluorophenyl)methyl]-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-fluorophenyl)methyl]-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 782.92 g/mol, XLogP of 1.20, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-fluorophenyl)methyl]-14,14-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10056035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).