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

C50H74N16O9 — CID 91496411

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

15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (PubChem CID 91496411) has the molecular formula C50H74N16O9 and a molecular weight of 1043.24 g/mol. Its IUPAC name is 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

Molecular Properties

• Compound Name: 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• PubChem CID: 91496411
• Molecular Formula: C50H74N16O9
• Molecular Weight: 1043.24 g/mol
• Exact Mass: 1042.58
• IUPAC Name: 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• SMILES: CC(=O)NC(CCCN=C(N)N)C(=O)NC1CC(=O)NCCCCC(C(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC1=O
• InChI: InChI=1S/C50H74N16O9/c1-28(2)23-37-45(72)64-38(24-30-13-5-4-6-14-30)46(73)62-36(19-12-22-58-50(54)55)44(71)65-39(25-31-27-59-33-16-8-7-15-32(31)33)47(74)61-34(42(51)69)17-9-10-20-56-41(68)26-40(48(75)63-37)66-43(70)35(60-29(3)67)18-11-21-57-49(52)53/h4-8,13-16,27-28,34-40,59H,9-12,17-26H2,1-3H3,(H2,51,69)(H,56,68)(H,60,67)(H,61,74)(H,62,73)(H,63,75)(H,64,72)(H,65,71)(H,66,70)(H4,52,53,57)(H4,54,55,58)
• InChIKey: CSDNWCKRUQARRO-UHFFFAOYSA-N
• XLogP: -2.30
• TPSA: 420.48 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.24
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	14
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 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The IUPAC name of 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (CID 91496411) is 15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

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

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

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

The InChIKey is CSDNWCKRUQARRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74N16O9/c1-28(2)23-37-45(72)64-38(24-30-13-5-4-6-14-30)46(73)62-36(19-12-22-58-50(54)55)44(71)65-39(25-31-27-59-33-16-8-7-15-32(31)33)47(74)61-34(42(51)69)17-9-10-20-56-41(68)26-40(48(75)63-37)66-43(70)35(60-29(3)67)18-11-21-57-49(52)53/h4-8,13-16,27-28,34-40,59H,9-12,17-26H2,1-3H3,(H2,51,69)(H,56,68)(H,60,67)(H,61,74)(H,62,73)(H,63,75)(H,64,72)(H,65,71)(H,66,70)(H4,52,53,57)(H4,54,55,58).

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

15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide has a molecular weight of 1043.24 g/mol, XLogP of -2.30, 18 rotatable bonds, 14 hydrogen bond donors, and 11 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]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is sourced from PubChem (CID 91496411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).