4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-butan-2-yl-7-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carboxylic acid

C31H45N7O10S2 — CID 159063931

About 4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-butan-2-yl-7-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carboxylic acid

4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-butan-2-yl-7-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carboxylic acid (PubChem CID 159063931) has the molecular formula C31H45N7O10S2 and a molecular weight of 739.87 g/mol. Its IUPAC name is 4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-butan-2-yl-7-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-butan-2-yl-7-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carboxylic acid
• PubChem CID: 159063931
• Molecular Formula: C31H45N7O10S2
• Molecular Weight: 739.87 g/mol
• Exact Mass: 739.27
• IUPAC Name: 4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-butan-2-yl-7-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carboxylic acid
• SMILES: CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)O)CC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O
• InChI: InChI=1S/C31H45N7O10S2/c1-3-15(2)26-30(46)35-20(8-9-24(33)41)28(44)36-21(12-25(34)42)23(40)11-17(31(47)48)13-49-50-14-19(32)27(43)37-22(29(45)38-26)10-16-4-6-18(39)7-5-16/h4-7,15,17,19-22,26,39H,3,8-14,32H2,1-2H3,(H2,33,41)(H2,34,42)(H,35,46)(H,36,44)(H,37,43)(H,38,45)(H,47,48)
• InChIKey: HQQKPHJAQGVPEO-UHFFFAOYSA-N
• XLogP: -1.56
• TPSA: 303.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.87
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-butan-2-yl-7-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carboxylic acid?

The IUPAC name of 4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-butan-2-yl-7-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carboxylic acid (CID 159063931) is 4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-butan-2-yl-7-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carboxylic acid.

What is the SMILES notation for 4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-butan-2-yl-7-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carboxylic acid?

The canonical SMILES for 4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-butan-2-yl-7-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carboxylic acid is CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)O)CC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O.

What is the InChIKey of 4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-butan-2-yl-7-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carboxylic acid?

The InChIKey is HQQKPHJAQGVPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N7O10S2/c1-3-15(2)26-30(46)35-20(8-9-24(33)41)28(44)36-21(12-25(34)42)23(40)11-17(31(47)48)13-49-50-14-19(32)27(43)37-22(29(45)38-26)10-16-4-6-18(39)7-5-16/h4-7,15,17,19-22,26,39H,3,8-14,32H2,1-2H3,(H2,33,41)(H2,34,42)(H,35,46)(H,36,44)(H,37,43)(H,38,45)(H,47,48).

What are the key properties of 4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-butan-2-yl-7-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carboxylic acid?

4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-butan-2-yl-7-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carboxylic acid has a molecular weight of 739.87 g/mol, XLogP of -1.56, 10 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-butan-2-yl-7-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carboxylic acid is sourced from PubChem (CID 159063931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).