(4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-19-methyl-7,13-bis(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid

C55H69N13O10S2 — CID 175707842

About (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-19-methyl-7,13-bis(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid

(4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-19-methyl-7,13-bis(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid (PubChem CID 175707842) has the molecular formula C55H69N13O10S2 and a molecular weight of 1136.37 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-19-methyl-7,13-bis(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-19-methyl-7,13-bis(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid
• PubChem CID: 175707842
• Molecular Formula: C55H69N13O10S2
• Molecular Weight: 1136.37 g/mol
• Exact Mass: 1135.47
• IUPAC Name: (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-19-methyl-7,13-bis(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C55H69N13O10S2/c1-4-5-15-40(62-32(3)69)48(71)67-45-28-79-80-29-46(54(77)78)68-51(74)43(25-34-18-20-36-12-7-9-14-38(36)23-34)65-49(72)41(16-10-21-59-55(56)57)63-50(73)42(24-33-17-19-35-11-6-8-13-37(35)22-33)66-52(75)44(26-39-27-58-30-60-39)64-47(70)31(2)61-53(45)76/h6-9,11-14,17-20,22-23,27,30-31,40-46H,4-5,10,15-16,21,24-26,28-29H2,1-3H3,(H,58,60)(H,61,76)(H,62,69)(H,63,73)(H,64,70)(H,65,72)(H,66,75)(H,67,71)(H,68,74)(H,77,78)(H4,56,57,59)/t31-,40+,41+,42-,43+,44+,45+,46+/m1/s1
• InChIKey: PUMOXAAFMSOAMP-XXPVSMSMSA-N
• XLogP: 1.39
• TPSA: 363.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.37
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

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,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-19-methyl-7,13-bis(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid?

The IUPAC name of (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-19-methyl-7,13-bis(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid (CID 175707842) is (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-19-methyl-7,13-bis(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid.

What is the SMILES notation for (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-19-methyl-7,13-bis(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid?

The canonical SMILES for (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-19-methyl-7,13-bis(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](C)NC1=O.

What is the InChIKey of (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-19-methyl-7,13-bis(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid?

The InChIKey is PUMOXAAFMSOAMP-XXPVSMSMSA-N. The full InChI is InChI=1S/C55H69N13O10S2/c1-4-5-15-40(62-32(3)69)48(71)67-45-28-79-80-29-46(54(77)78)68-51(74)43(25-34-18-20-36-12-7-9-14-38(36)23-34)65-49(72)41(16-10-21-59-55(56)57)63-50(73)42(24-33-17-19-35-11-6-8-13-37(35)22-33)66-52(75)44(26-39-27-58-30-60-39)64-47(70)31(2)61-53(45)76/h6-9,11-14,17-20,22-23,27,30-31,40-46H,4-5,10,15-16,21,24-26,28-29H2,1-3H3,(H,58,60)(H,61,76)(H,62,69)(H,63,73)(H,64,70)(H,65,72)(H,66,75)(H,67,71)(H,68,74)(H,77,78)(H4,56,57,59)/t31-,40+,41+,42-,43+,44+,45+,46+/m1/s1.

What are the key properties of (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-19-methyl-7,13-bis(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid?

(4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-19-methyl-7,13-bis(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid has a molecular weight of 1136.37 g/mol, XLogP of 1.39, 17 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-19-methyl-7,13-bis(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid is sourced from PubChem (CID 175707842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).