(2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

C41H63N15O9 — CID 137409767

About (2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

(2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (PubChem CID 137409767) has the molecular formula C41H63N15O9 and a molecular weight of 910.05 g/mol. Its IUPAC name is (2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
• PubChem CID: 137409767
• Molecular Formula: C41H63N15O9
• Molecular Weight: 910.05 g/mol
• Exact Mass: 909.49
• IUPAC Name: (2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCNC(=O)CC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C41H63N15O9/c1-24(57)51-29(11-5-6-16-42)37(62)54-30-13-7-17-47-33(58)15-14-27(35(43)60)52-34(59)22-49-36(61)28(12-8-18-48-41(44)45)53-39(64)31(19-25-9-3-2-4-10-25)55-40(65)32(56-38(30)63)20-26-21-46-23-50-26/h2-4,9-10,21,23,27-32H,5-8,11-20,22,42H2,1H3,(H2,43,60)(H,46,50)(H,47,58)(H,49,61)(H,51,57)(H,52,59)(H,53,64)(H,54,62)(H,55,65)(H,56,63)(H4,44,45,48)/t27-,28-,29-,30-,31+,32-/m0/s1
• InChIKey: UTWCIYBDXOJSBZ-GMLJJHOGSA-N
• XLogP: -4.40
• TPSA: 394.99 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.05
LogP ≤ 5	-4.40
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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 (2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The IUPAC name of (2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (CID 137409767) is (2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.

What is the SMILES notation for (2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The canonical SMILES for (2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCNC(=O)CC[C@@H](C(N)=O)NC(=O)CNC(=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 (2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The InChIKey is UTWCIYBDXOJSBZ-GMLJJHOGSA-N. The full InChI is InChI=1S/C41H63N15O9/c1-24(57)51-29(11-5-6-16-42)37(62)54-30-13-7-17-47-33(58)15-14-27(35(43)60)52-34(59)22-49-36(61)28(12-8-18-48-41(44)45)53-39(64)31(19-25-9-3-2-4-10-25)55-40(65)32(56-38(30)63)20-26-21-46-23-50-26/h2-4,9-10,21,23,27-32H,5-8,11-20,22,42H2,1H3,(H2,43,60)(H,46,50)(H,47,58)(H,49,61)(H,51,57)(H,52,59)(H,53,64)(H,54,62)(H,55,65)(H,56,63)(H4,44,45,48)/t27-,28-,29-,30-,31+,32-/m0/s1.

What are the key properties of (2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

(2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide has a molecular weight of 910.05 g/mol, XLogP of -4.40, 16 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is sourced from PubChem (CID 137409767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).