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

C52H73N15O9S2 — CID 175713676

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

(4R,7S,10R,13S,16R,19S,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-7-butyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide (PubChem CID 175713676) has the molecular formula C52H73N15O9S2 and a molecular weight of 1116.39 g/mol. Its IUPAC name is (4R,7S,10R,13S,16R,19S,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-7-butyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-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,10R,13S,16R,19S,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-7-butyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
• PubChem CID: 175713676
• Molecular Formula: C52H73N15O9S2
• Molecular Weight: 1116.39 g/mol
• Exact Mass: 1115.52
• IUPAC Name: (4R,7S,10R,13S,16R,19S,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-7-butyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C52H73N15O9S2/c1-4-6-17-36(60-30(3)68)45(70)67-43-28-78-77-27-42(44(53)69)66-47(72)37(18-7-5-2)61-49(74)40(23-32-25-58-35-19-12-11-16-34(32)35)64-46(71)38(20-13-21-57-52(54)55)62-48(73)39(22-31-14-9-8-10-15-31)63-50(75)41(65-51(43)76)24-33-26-56-29-59-33/h8-12,14-16,19,25-26,29,36-43,58H,4-7,13,17-18,20-24,27-28H2,1-3H3,(H2,53,69)(H,56,59)(H,60,68)(H,61,74)(H,62,73)(H,63,75)(H,64,71)(H,65,76)(H,66,72)(H,67,70)(H4,54,55,57)/t36-,37-,38-,39+,40+,41-,42-,43-/m0/s1
• InChIKey: ZFXNIDAIOYKZHL-NQYSGVNVSA-N
• XLogP: 0.13
• TPSA: 384.76 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.39
LogP ≤ 5	0.13
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,10R,13S,16R,19S,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-7-butyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-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,10R,13S,16R,19S,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-7-butyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide (CID 175713676) is (4R,7S,10R,13S,16R,19S,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-7-butyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-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,10R,13S,16R,19S,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-7-butyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-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,10R,13S,16R,19S,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-7-butyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-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]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

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

The InChIKey is ZFXNIDAIOYKZHL-NQYSGVNVSA-N. The full InChI is InChI=1S/C52H73N15O9S2/c1-4-6-17-36(60-30(3)68)45(70)67-43-28-78-77-27-42(44(53)69)66-47(72)37(18-7-5-2)61-49(74)40(23-32-25-58-35-19-12-11-16-34(32)35)64-46(71)38(20-13-21-57-52(54)55)62-48(73)39(22-31-14-9-8-10-15-31)63-50(75)41(65-51(43)76)24-33-26-56-29-59-33/h8-12,14-16,19,25-26,29,36-43,58H,4-7,13,17-18,20-24,27-28H2,1-3H3,(H2,53,69)(H,56,59)(H,60,68)(H,61,74)(H,62,73)(H,63,75)(H,64,71)(H,65,76)(H,66,72)(H,67,70)(H4,54,55,57)/t36-,37-,38-,39+,40+,41-,42-,43-/m0/s1.

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

(4R,7S,10R,13S,16R,19S,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-7-butyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide has a molecular weight of 1116.39 g/mol, XLogP of 0.13, 20 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10R,13S,16R,19S,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-7-butyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide is sourced from PubChem (CID 175713676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).