(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid

C44H81N15O11S3 — CID 11766677

About (4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid

(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid (PubChem CID 11766677) has the molecular formula C44H81N15O11S3 and a molecular weight of 1092.43 g/mol. Its IUPAC name is (4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
• PubChem CID: 11766677
• Molecular Formula: C44H81N15O11S3
• Molecular Weight: 1092.43 g/mol
• Exact Mass: 1091.54
• IUPAC Name: (4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C44H81N15O11S3/c1-8-24(6)33-41(68)58-32(42(69)70)21-73-72-20-25(45)34(61)55-29(17-22(2)3)39(66)56-30(18-23(4)5)38(65)53-26(11-9-14-50-43(46)47)35(62)54-28(13-16-71-7)37(64)52-27(12-10-15-51-44(48)49)36(63)57-31(19-60)40(67)59-33/h22-33,60H,8-21,45H2,1-7H3,(H,52,64)(H,53,65)(H,54,62)(H,55,61)(H,56,66)(H,57,63)(H,58,68)(H,59,67)(H,69,70)(H4,46,47,50)(H4,48,49,51)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: IJGLIWNPLCZZMB-HMSHSPISSA-N
• XLogP: -3.34
• TPSA: 445.15 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.43
LogP ≤ 5	-3.34
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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 (4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid?

The IUPAC name of (4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid (CID 11766677) is (4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid.

What is the SMILES notation for (4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid?

The canonical SMILES for (4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid?

The InChIKey is IJGLIWNPLCZZMB-HMSHSPISSA-N. The full InChI is InChI=1S/C44H81N15O11S3/c1-8-24(6)33-41(68)58-32(42(69)70)21-73-72-20-25(45)34(61)55-29(17-22(2)3)39(66)56-30(18-23(4)5)38(65)53-26(11-9-14-50-43(46)47)35(62)54-28(13-16-71-7)37(64)52-27(12-10-15-51-44(48)49)36(63)57-31(19-60)40(67)59-33/h22-33,60H,8-21,45H2,1-7H3,(H,52,64)(H,53,65)(H,54,62)(H,55,61)(H,56,66)(H,57,63)(H,58,68)(H,59,67)(H,69,70)(H4,46,47,50)(H4,48,49,51)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid?

(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid has a molecular weight of 1092.43 g/mol, XLogP of -3.34, 19 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid is sourced from PubChem (CID 11766677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).