trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid

C44H61N13O10 — CID 126763245

About trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid

trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid (PubChem CID 126763245) has the molecular formula C44H61N13O10 and a molecular weight of 932.05 g/mol. Its IUPAC name is trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid.

Molecular Properties

• Compound Name: trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
• PubChem CID: 126763245
• Molecular Formula: C44H61N13O10
• Molecular Weight: 932.05 g/mol
• Exact Mass: 931.47
• IUPAC Name: trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
• SMILES: CC(=O)NC(CCCN=C(N)N)C(=O)NC1CCC(=O)NCCCC(C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C44H61N13O10/c1-25(58)52-30(13-7-20-49-44(46)47)39(62)54-31-15-16-36(59)48-19-8-14-33(43(66)67)56-42(65)35(22-27-23-50-29-12-6-5-11-28(27)29)53-37(60)24-51-38(61)34(21-26-9-3-2-4-10-26)57-41(64)32(17-18-45)55-40(31)63/h2-6,9-12,23,30-35,50H,7-8,13-22,24,45H2,1H3,(H,48,59)(H,51,61)(H,52,58)(H,53,60)(H,54,62)(H,55,63)(H,56,65)(H,57,64)(H,66,67)(H4,46,47,49)/t30?,31?,32-,33?,34?,35-/m0/s1
• InChIKey: ZQJGSJRTFFIZIX-ONWJGUKOSA-N
• XLogP: -2.82
• TPSA: 376.31 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.05
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	11

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 trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid?

The IUPAC name of trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid (CID 126763245) is trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid.

What is the SMILES notation for trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid?

The canonical SMILES for trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid is CC(=O)NC(CCCN=C(N)N)C(=O)NC1CCC(=O)NCCCC(C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid?

The InChIKey is ZQJGSJRTFFIZIX-ONWJGUKOSA-N. The full InChI is InChI=1S/C44H61N13O10/c1-25(58)52-30(13-7-20-49-44(46)47)39(62)54-31-15-16-36(59)48-19-8-14-33(43(66)67)56-42(65)35(22-27-23-50-29-12-6-5-11-28(27)29)53-37(60)24-51-38(61)34(21-26-9-3-2-4-10-26)57-41(64)32(17-18-45)55-40(31)63/h2-6,9-12,23,30-35,50H,7-8,13-22,24,45H2,1H3,(H,48,59)(H,51,61)(H,52,58)(H,53,60)(H,54,62)(H,55,63)(H,56,65)(H,57,64)(H,66,67)(H4,46,47,49)/t30?,31?,32-,33?,34?,35-/m0/s1.

What are the key properties of trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid?

trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid has a molecular weight of 932.05 g/mol, XLogP of -2.82, 14 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid is sourced from PubChem (CID 126763245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).