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

C48H69N15O11 — CID 91156289

About 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-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-6-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid (PubChem CID 91156289) has the molecular formula C48H69N15O11 and a molecular weight of 1032.17 g/mol. Its IUPAC name is 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-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-6-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
• PubChem CID: 91156289
• Molecular Formula: C48H69N15O11
• Molecular Weight: 1032.17 g/mol
• Exact Mass: 1031.53
• IUPAC Name: 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-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(C(C)O)NC1=O
• InChI: InChI=1S/C48H69N15O11/c1-26(64)39-45(72)62-35(22-28-12-4-3-5-13-28)42(69)58-33(18-11-21-55-48(51)52)41(68)60-36(23-29-25-56-31-15-7-6-14-30(29)31)43(70)59-34(46(73)74)16-8-9-19-53-38(66)24-37(44(71)63-39)61-40(67)32(57-27(2)65)17-10-20-54-47(49)50/h3-7,12-15,25-26,32-37,39,56,64H,8-11,16-24H2,1-2H3,(H,53,66)(H,57,65)(H,58,69)(H,59,70)(H,60,68)(H,61,67)(H,62,72)(H,63,71)(H,73,74)(H4,49,50,54)(H4,51,52,55)
• InChIKey: BAXPRLDQSKBRQB-UHFFFAOYSA-N
• XLogP: -3.37
• TPSA: 434.92 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.17
LogP ≤ 5	-3.37
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-6-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-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-6-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid (CID 91156289) is 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-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-6-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-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-6-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-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(C(C)O)NC1=O.

What is the InChIKey of 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-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 BAXPRLDQSKBRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H69N15O11/c1-26(64)39-45(72)62-35(22-28-12-4-3-5-13-28)42(69)58-33(18-11-21-55-48(51)52)41(68)60-36(23-29-25-56-31-15-7-6-14-30(29)31)43(70)59-34(46(73)74)16-8-9-19-53-38(66)24-37(44(71)63-39)61-40(67)32(57-27(2)65)17-10-20-54-47(49)50/h3-7,12-15,25-26,32-37,39,56,64H,8-11,16-24H2,1-2H3,(H,53,66)(H,57,65)(H,58,69)(H,59,70)(H,60,68)(H,61,67)(H,62,72)(H,63,71)(H,73,74)(H4,49,50,54)(H4,51,52,55).

What are the key properties of 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-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-6-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-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 1032.17 g/mol, XLogP of -3.37, 17 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-6-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-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 91156289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).