(4R,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid

C50H68N14O10S2 — CID 175707871

About (4R,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid

(4R,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid (PubChem CID 175707871) has the molecular formula C50H68N14O10S2 and a molecular weight of 1089.32 g/mol. Its IUPAC name is (4R,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid
• PubChem CID: 175707871
• Molecular Formula: C50H68N14O10S2
• Molecular Weight: 1089.32 g/mol
• Exact Mass: 1088.47
• IUPAC Name: (4R,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)CCCNC(=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/C50H68N14O10S2/c1-3-4-15-35(58-29(2)65)44(68)64-40-26-75-76-27-41(49(73)74)59-42(66)18-11-19-54-43(67)38(22-31-24-56-34-16-9-8-14-33(31)34)62-45(69)36(17-10-20-55-50(51)52)60-46(70)37(21-30-12-6-5-7-13-30)61-47(71)39(63-48(40)72)23-32-25-53-28-57-32/h5-9,12-14,16,24-25,28,35-41,56H,3-4,10-11,15,17-23,26-27H2,1-2H3,(H,53,57)(H,54,67)(H,58,65)(H,59,66)(H,60,70)(H,61,71)(H,62,69)(H,63,72)(H,64,68)(H,73,74)(H4,51,52,55)/t35-,36-,37+,38+,39-,40-,41-/m0/s1
• InChIKey: MFBYXLFAFMUVDK-CCEDSKTBSA-N
• XLogP: -0.05
• TPSA: 378.97 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.32
LogP ≤ 5	-0.05
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,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid?

The IUPAC name of (4R,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid (CID 175707871) is (4R,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid.

What is the SMILES notation for (4R,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid?

The canonical SMILES for (4R,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)CCCNC(=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,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid?

The InChIKey is MFBYXLFAFMUVDK-CCEDSKTBSA-N. The full InChI is InChI=1S/C50H68N14O10S2/c1-3-4-15-35(58-29(2)65)44(68)64-40-26-75-76-27-41(49(73)74)59-42(66)18-11-19-54-43(67)38(22-31-24-56-34-16-9-8-14-33(31)34)62-45(69)36(17-10-20-55-50(51)52)60-46(70)37(21-30-12-6-5-7-13-30)61-47(71)39(63-48(40)72)23-32-25-53-28-57-32/h5-9,12-14,16,24-25,28,35-41,56H,3-4,10-11,15,17-23,26-27H2,1-2H3,(H,53,57)(H,54,67)(H,58,65)(H,59,66)(H,60,70)(H,61,71)(H,62,69)(H,63,72)(H,64,68)(H,73,74)(H4,51,52,55)/t35-,36-,37+,38+,39-,40-,41-/m0/s1.

What are the key properties of (4R,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid?

(4R,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid has a molecular weight of 1089.32 g/mol, XLogP of -0.05, 17 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid is sourced from PubChem (CID 175707871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).