31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide

C44H73N13O10S3 — CID 57340373

About 31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide

31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide (PubChem CID 57340373) has the molecular formula C44H73N13O10S3 and a molecular weight of 1040.35 g/mol. Its IUPAC name is 31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide.

Molecular Properties

• Compound Name: 31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide
• PubChem CID: 57340373
• Molecular Formula: C44H73N13O10S3
• Molecular Weight: 1040.35 g/mol
• Exact Mass: 1039.48
• IUPAC Name: 31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide
• SMILES: CSCCC1NC(=O)C(N)CSSCC(C(N)=O)NC(=O)CCCCNC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CC(C)C)NC1=O
• InChI: InChI=1S/C44H73N13O10S3/c1-24(2)19-31-40(64)51-21-35(60)52-29(9-8-17-50-44(47)48)42(66)57-36(25(3)4)43(67)56-32(20-26-11-13-27(58)14-12-26)39(63)49-16-7-6-10-34(59)53-33(37(46)61)23-70-69-22-28(45)38(62)54-30(15-18-68-5)41(65)55-31/h11-14,24-25,28-33,36,58H,6-10,15-23,45H2,1-5H3,(H2,46,61)(H,49,63)(H,51,64)(H,52,60)(H,53,59)(H,54,62)(H,55,65)(H,56,67)(H,57,66)(H4,47,48,50)
• InChIKey: ZNCCWJWAHDKEFZ-UHFFFAOYSA-N
• XLogP: -2.04
• TPSA: 386.54 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.35
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide?

The IUPAC name of 31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide (CID 57340373) is 31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide.

What is the SMILES notation for 31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide?

The canonical SMILES for 31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide is CSCCC1NC(=O)C(N)CSSCC(C(N)=O)NC(=O)CCCCNC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CC(C)C)NC1=O.

What is the InChIKey of 31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide?

The InChIKey is ZNCCWJWAHDKEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H73N13O10S3/c1-24(2)19-31-40(64)51-21-35(60)52-29(9-8-17-50-44(47)48)42(66)57-36(25(3)4)43(67)56-32(20-26-11-13-27(58)14-12-26)39(63)49-16-7-6-10-34(59)53-33(37(46)61)23-70-69-22-28(45)38(62)54-30(15-18-68-5)41(65)55-31/h11-14,24-25,28-33,36,58H,6-10,15-23,45H2,1-5H3,(H2,46,61)(H,49,63)(H,51,64)(H,52,60)(H,53,59)(H,54,62)(H,55,65)(H,56,67)(H,57,66)(H4,47,48,50).

What are the key properties of 31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide?

31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide has a molecular weight of 1040.35 g/mol, XLogP of -2.04, 13 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide is sourced from PubChem (CID 57340373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).