(4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19,23,23-pentamethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide

C53H75N15O9S2 — CID 175713726

About (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19,23,23-pentamethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide

(4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19,23,23-pentamethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide (PubChem CID 175713726) has the molecular formula C53H75N15O9S2 and a molecular weight of 1130.41 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19,23,23-pentamethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19,23,23-pentamethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
• PubChem CID: 175713726
• Molecular Formula: C53H75N15O9S2
• Molecular Weight: 1130.41 g/mol
• Exact Mass: 1129.53
• IUPAC Name: (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19,23,23-pentamethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)C(C)(C)SSC1(C)C
• InChI: InChI=1S/C53H75N15O9S2/c1-8-9-19-36(62-30(3)69)46(73)68-42-50(77)61-29(2)44(71)64-40(25-33-27-57-28-60-33)48(75)65-38(23-31-16-11-10-12-17-31)47(74)63-37(21-15-22-58-51(55)56)45(72)66-39(24-32-26-59-35-20-14-13-18-34(32)35)49(76)67-41(43(54)70)52(4,5)78-79-53(42,6)7/h10-14,16-18,20,26-29,36-42,59H,8-9,15,19,21-25H2,1-7H3,(H2,54,70)(H,57,60)(H,61,77)(H,62,69)(H,63,74)(H,64,71)(H,65,75)(H,66,72)(H,67,76)(H,68,73)(H4,55,56,58)/t29-,36+,37+,38-,39+,40+,41-,42-/m1/s1
• InChIKey: GHFJRZKBYWACLU-YNQXAEQQSA-N
• XLogP: 0.52
• TPSA: 384.76 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.41
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	13
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]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19,23,23-pentamethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19,23,23-pentamethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide (CID 175713726) is (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19,23,23-pentamethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19,23,23-pentamethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19,23,23-pentamethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)C(C)(C)SSC1(C)C.

What is the InChIKey of (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19,23,23-pentamethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

The InChIKey is GHFJRZKBYWACLU-YNQXAEQQSA-N. The full InChI is InChI=1S/C53H75N15O9S2/c1-8-9-19-36(62-30(3)69)46(73)68-42-50(77)61-29(2)44(71)64-40(25-33-27-57-28-60-33)48(75)65-38(23-31-16-11-10-12-17-31)47(74)63-37(21-15-22-58-51(55)56)45(72)66-39(24-32-26-59-35-20-14-13-18-34(32)35)49(76)67-41(43(54)70)52(4,5)78-79-53(42,6)7/h10-14,16-18,20,26-29,36-42,59H,8-9,15,19,21-25H2,1-7H3,(H2,54,70)(H,57,60)(H,61,77)(H,62,69)(H,63,74)(H,64,71)(H,65,75)(H,66,72)(H,67,76)(H,68,73)(H4,55,56,58)/t29-,36+,37+,38-,39+,40+,41-,42-/m1/s1.

What are the key properties of (4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19,23,23-pentamethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

(4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19,23,23-pentamethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide has a molecular weight of 1130.41 g/mol, XLogP of 0.52, 17 rotatable bonds, 13 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]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-3,3,19,23,23-pentamethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide is sourced from PubChem (CID 175713726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).