15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-[(4-carbamoylphenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid

C54H72N16O11 — CID 90756107

About 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-[(4-carbamoylphenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid

15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-[(4-carbamoylphenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid (PubChem CID 90756107) has the molecular formula C54H72N16O11 and a molecular weight of 1121.27 g/mol. Its IUPAC name is 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-[(4-carbamoylphenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid.

Molecular Properties

• Compound Name: 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-[(4-carbamoylphenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
• PubChem CID: 90756107
• Molecular Formula: C54H72N16O11
• Molecular Weight: 1121.27 g/mol
• Exact Mass: 1120.56
• IUPAC Name: 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-[(4-carbamoylphenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
• SMILES: CC(=O)NC(CCCN=C(N)N)C(=O)NC1CC(=O)NCCCCC(C(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(C(N)=O)cc2)NC1=O
• InChI: InChI=1S/C54H72N16O11/c1-30(71)64-37(16-9-23-61-53(56)57)46(74)70-43-28-44(72)60-22-8-7-15-39(52(80)81)66-50(78)42(27-34-29-63-36-14-6-5-13-35(34)36)69-47(75)38(17-10-24-62-54(58)59)65-48(76)40(25-31-11-3-2-4-12-31)67-49(77)41(68-51(43)79)26-32-18-20-33(21-19-32)45(55)73/h2-6,11-14,18-21,29,37-43,63H,7-10,15-17,22-28H2,1H3,(H2,55,73)(H,60,72)(H,64,71)(H,65,76)(H,66,78)(H,67,77)(H,68,79)(H,69,75)(H,70,74)(H,80,81)(H4,56,57,61)(H4,58,59,62)
• InChIKey: WORYYOZFOANXOJ-UHFFFAOYSA-N
• XLogP: -2.41
• TPSA: 457.78 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.27
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	15
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 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-[(4-carbamoylphenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid?

The IUPAC name of 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-[(4-carbamoylphenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid (CID 90756107) is 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-[(4-carbamoylphenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid.

What is the SMILES notation for 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-[(4-carbamoylphenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid?

The canonical SMILES for 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-[(4-carbamoylphenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid is CC(=O)NC(CCCN=C(N)N)C(=O)NC1CC(=O)NCCCCC(C(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(C(N)=O)cc2)NC1=O.

What is the InChIKey of 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-[(4-carbamoylphenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid?

The InChIKey is WORYYOZFOANXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N16O11/c1-30(71)64-37(16-9-23-61-53(56)57)46(74)70-43-28-44(72)60-22-8-7-15-39(52(80)81)66-50(78)42(27-34-29-63-36-14-6-5-13-35(34)36)69-47(75)38(17-10-24-62-54(58)59)65-48(76)40(25-31-11-3-2-4-12-31)67-49(77)41(68-51(43)79)26-32-18-20-33(21-19-32)45(55)73/h2-6,11-14,18-21,29,37-43,63H,7-10,15-17,22-28H2,1H3,(H2,55,73)(H,60,72)(H,64,71)(H,65,76)(H,66,78)(H,67,77)(H,68,79)(H,69,75)(H,70,74)(H,80,81)(H4,56,57,61)(H4,58,59,62).

What are the key properties of 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-[(4-carbamoylphenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid?

15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-[(4-carbamoylphenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid has a molecular weight of 1121.27 g/mol, XLogP of -2.41, 19 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-[(4-carbamoylphenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid is sourced from PubChem (CID 90756107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).