2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid

C44H58N8O12S — CID 73020489

About 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid

2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid (PubChem CID 73020489) has the molecular formula C44H58N8O12S and a molecular weight of 923.06 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid
• PubChem CID: 73020489
• Molecular Formula: C44H58N8O12S
• Molecular Weight: 923.06 g/mol
• Exact Mass: 922.39
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid
• SMILES: CCC(C)C(NC(=O)C(CS)NC(C)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
• InChI: InChI=1S/C44H58N8O12S/c1-4-25(2)38(51-42(59)37(24-65)46-26(3)53)43(60)49-35(22-29-12-18-32(55)19-13-29)40(57)47-33(7-5-6-20-45)39(56)48-34(21-28-10-16-31(54)17-11-28)41(58)50-36(44(61)62)23-27-8-14-30(15-9-27)52(63)64/h8-19,25,33-38,54-55,65H,4-7,20-24,45H2,1-3H3,(H,46,53)(H,47,57)(H,48,56)(H,49,60)(H,50,58)(H,51,59)(H,61,62)
• InChIKey: FNBOPWDKOOFHTM-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 321.52 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.06
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid (CID 73020489) is 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid is CCC(C)C(NC(=O)C(CS)NC(C)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid?

The InChIKey is FNBOPWDKOOFHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N8O12S/c1-4-25(2)38(51-42(59)37(24-65)46-26(3)53)43(60)49-35(22-29-12-18-32(55)19-13-29)40(57)47-33(7-5-6-20-45)39(56)48-34(21-28-10-16-31(54)17-11-28)41(58)50-36(44(61)62)23-27-8-14-30(15-9-27)52(63)64/h8-19,25,33-38,54-55,65H,4-7,20-24,45H2,1-3H3,(H,46,53)(H,47,57)(H,48,56)(H,49,60)(H,50,58)(H,51,59)(H,61,62).

What are the key properties of 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid?

2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid has a molecular weight of 923.06 g/mol, XLogP of 1.15, 26 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 73020489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).