2-[[(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carbonyl]amino]acetic acid

C52H71N15O12 — CID 71559362

About 2-[[(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carbonyl]amino]acetic acid

2-[[(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carbonyl]amino]acetic acid (PubChem CID 71559362) has the molecular formula C52H71N15O12 and a molecular weight of 1098.23 g/mol. Its IUPAC name is 2-[[(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carbonyl]amino]acetic acid
• PubChem CID: 71559362
• Molecular Formula: C52H71N15O12
• Molecular Weight: 1098.23 g/mol
• Exact Mass: 1097.54
• IUPAC Name: 2-[[(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carbonyl]amino]acetic acid
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)ONCCCC[C@@H](C(=O)NCC(=O)O)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/C52H71N15O12/c1-3-4-16-37(61-30(2)68)46(73)67-42-25-44(71)79-60-21-11-10-18-36(45(72)58-28-43(69)70)62-49(76)40(23-32-26-57-35-17-9-8-15-34(32)35)65-47(74)38(19-12-20-56-52(53)54)63-48(75)39(22-31-13-6-5-7-14-31)64-50(77)41(66-51(42)78)24-33-27-55-29-59-33/h5-9,13-15,17,26-27,29,36-42,57,60H,3-4,10-12,16,18-25,28H2,1-2H3,(H,55,59)(H,58,72)(H,61,68)(H,62,76)(H,63,75)(H,64,77)(H,65,74)(H,66,78)(H,67,73)(H,69,70)(H4,53,54,56)/t36-,37-,38-,39+,40-,41-,42-/m0/s1
• InChIKey: QVECRYLQXLYSJK-AIZCISDGSA-N
• XLogP: -1.60
• TPSA: 417.30 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.23
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[[(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carbonyl]amino]acetic acid (CID 71559362) is 2-[[(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carbonyl]amino]acetic acid is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)ONCCCC[C@@H](C(=O)NCC(=O)O)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 2-[[(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carbonyl]amino]acetic acid?

The InChIKey is QVECRYLQXLYSJK-AIZCISDGSA-N. The full InChI is InChI=1S/C52H71N15O12/c1-3-4-16-37(61-30(2)68)46(73)67-42-25-44(71)79-60-21-11-10-18-36(45(72)58-28-43(69)70)62-49(76)40(23-32-26-57-35-17-9-8-15-34(32)35)65-47(74)38(19-12-20-56-52(53)54)63-48(75)39(22-31-13-6-5-7-14-31)64-50(77)41(66-51(42)78)24-33-27-55-29-59-33/h5-9,13-15,17,26-27,29,36-42,57,60H,3-4,10-12,16,18-25,28H2,1-2H3,(H,55,59)(H,58,72)(H,61,68)(H,62,76)(H,63,75)(H,64,77)(H,65,74)(H,66,78)(H,67,73)(H,69,70)(H4,53,54,56)/t36-,37-,38-,39+,40-,41-,42-/m0/s1.

What are the key properties of 2-[[(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carbonyl]amino]acetic acid?

2-[[(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carbonyl]amino]acetic acid has a molecular weight of 1098.23 g/mol, XLogP of -1.60, 19 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carbonyl]amino]acetic acid is sourced from PubChem (CID 71559362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).