(2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid

C41H50N4O7S3 — CID 135264287

About (2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid

(2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid (PubChem CID 135264287) has the molecular formula C41H50N4O7S3 and a molecular weight of 807.07 g/mol. Its IUPAC name is (2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid
• PubChem CID: 135264287
• Molecular Formula: C41H50N4O7S3
• Molecular Weight: 807.07 g/mol
• Exact Mass: 806.28
• IUPAC Name: (2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](CSSCCC(=O)O)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C41H50N4O7S3/c1-5-6-7-8-9-21-52-31-16-14-28(15-17-31)30-24-42-37(43-25-30)29-12-10-27(11-13-29)23-32(44-39(49)34-18-19-35(55-34)41(2,3)4)38(48)45-33(40(50)51)26-54-53-22-20-36(46)47/h10-19,24-25,32-33H,5-9,20-23,26H2,1-4H3,(H,44,49)(H,45,48)(H,46,47)(H,50,51)/t32?,33-/m0/s1
• InChIKey: OMAONYGCDWGXPW-OBOZPERJSA-N
• XLogP: 8.29
• TPSA: 167.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.07
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid?

The IUPAC name of (2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid (CID 135264287) is (2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid.

What is the SMILES notation for (2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid?

The canonical SMILES for (2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](CSSCCC(=O)O)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid?

The InChIKey is OMAONYGCDWGXPW-OBOZPERJSA-N. The full InChI is InChI=1S/C41H50N4O7S3/c1-5-6-7-8-9-21-52-31-16-14-28(15-17-31)30-24-42-37(43-25-30)29-12-10-27(11-13-29)23-32(44-39(49)34-18-19-35(55-34)41(2,3)4)38(48)45-33(40(50)51)26-54-53-22-20-36(46)47/h10-19,24-25,32-33H,5-9,20-23,26H2,1-4H3,(H,44,49)(H,45,48)(H,46,47)(H,50,51)/t32?,33-/m0/s1.

What are the key properties of (2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid?

(2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid has a molecular weight of 807.07 g/mol, XLogP of 8.29, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(2-carboxyethyldisulfanyl)propanoic acid is sourced from PubChem (CID 135264287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).