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

C47H70N16O10 — CID 91357108

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

15-[[2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (PubChem CID 91357108) has the molecular formula C47H70N16O10 and a molecular weight of 1019.18 g/mol. Its IUPAC name is 15-[[2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-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)-1-hydroxypentyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• PubChem CID: 91357108
• Molecular Formula: C47H70N16O10
• Molecular Weight: 1019.18 g/mol
• Exact Mass: 1018.55
• IUPAC Name: 15-[[2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-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(CO)NC1=O
• InChI: InChI=1S/C47H70N16O10/c1-26(65)57-32(16-9-19-54-46(49)50)40(68)62-36-23-38(66)53-18-8-7-15-31(39(48)67)58-43(71)35(22-28-24-56-30-14-6-5-13-29(28)30)61-41(69)33(17-10-20-55-47(51)52)59-42(70)34(21-27-11-3-2-4-12-27)60-45(73)37(25-64)63-44(36)72/h2-6,11-14,24,31-37,40,56,62,64,68H,7-10,15-23,25H2,1H3,(H2,48,67)(H,53,66)(H,57,65)(H,58,71)(H,59,70)(H,60,73)(H,61,69)(H,63,72)(H4,49,50,54)(H4,51,52,55)
• InChIKey: XIQLVBLFPVUQGX-UHFFFAOYSA-N
• XLogP: -4.57
• TPSA: 443.87 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.18
LogP ≤ 5	-4.57
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-1-hydroxypentyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-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)-1-hydroxypentyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (CID 91357108) is 15-[[2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-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)-1-hydroxypentyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-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)-1-hydroxypentyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-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(CO)NC1=O.

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

The InChIKey is XIQLVBLFPVUQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H70N16O10/c1-26(65)57-32(16-9-19-54-46(49)50)40(68)62-36-23-38(66)53-18-8-7-15-31(39(48)67)58-43(71)35(22-28-24-56-30-14-6-5-13-29(28)30)61-41(69)33(17-10-20-55-47(51)52)59-42(70)34(21-27-11-3-2-4-12-27)60-45(73)37(25-64)63-44(36)72/h2-6,11-14,24,31-37,40,56,62,64,68H,7-10,15-23,25H2,1H3,(H2,48,67)(H,53,66)(H,57,65)(H,58,71)(H,59,70)(H,60,73)(H,61,69)(H,63,72)(H4,49,50,54)(H4,51,52,55).

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

15-[[2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide has a molecular weight of 1019.18 g/mol, XLogP of -4.57, 18 rotatable bonds, 16 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[[2-acetamido-5-(diaminomethylideneamino)-1-hydroxypentyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is sourced from PubChem (CID 91357108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).