15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

C49H74N10O12 — CID 163164772

About 15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (PubChem CID 163164772) has the molecular formula C49H74N10O12 and a molecular weight of 995.19 g/mol. Its IUPAC name is 15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.

Molecular Properties

• Compound Name: 15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• PubChem CID: 163164772
• Molecular Formula: C49H74N10O12
• Molecular Weight: 995.19 g/mol
• Exact Mass: 994.55
• IUPAC Name: 15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES: C=C1NC(=O)CCC(C(=O)O)NC(=O)C(C)C(C=CC(C)=CC(C)C(Cc2ccccc2)OC)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(C(=O)O)NC(=O)C(CC(C)CC)NC(=O)C(C)NC1=O
• InChI: InChI=1S/C49H74N10O12/c1-10-26(2)24-37-46(66)59-40(48(69)70)30(6)42(62)56-35(17-14-22-52-49(50)51)45(65)55-34(19-18-27(3)23-28(4)38(71-9)25-33-15-12-11-13-16-33)29(5)41(61)57-36(47(67)68)20-21-39(60)53-31(7)43(63)54-32(8)44(64)58-37/h11-13,15-16,18-19,23,26,28-30,32,34-38,40H,7,10,14,17,20-22,24-25H2,1-6,8-9H3,(H,53,60)(H,54,63)(H,55,65)(H,56,62)(H,57,61)(H,58,64)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)
• InChIKey: SHJJNWJJWOOLFA-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 351.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.19
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	11
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The IUPAC name of 15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (CID 163164772) is 15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.

What is the SMILES notation for 15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The canonical SMILES for 15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is C=C1NC(=O)CCC(C(=O)O)NC(=O)C(C)C(C=CC(C)=CC(C)C(Cc2ccccc2)OC)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(C(=O)O)NC(=O)C(CC(C)CC)NC(=O)C(C)NC1=O.

What is the InChIKey of 15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The InChIKey is SHJJNWJJWOOLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H74N10O12/c1-10-26(2)24-37-46(66)59-40(48(69)70)30(6)42(62)56-35(17-14-22-52-49(50)51)45(65)55-34(19-18-27(3)23-28(4)38(71-9)25-33-15-12-11-13-16-33)29(5)41(61)57-36(47(67)68)20-21-39(60)53-31(7)43(63)54-32(8)44(64)58-37/h11-13,15-16,18-19,23,26,28-30,32,34-38,40H,7,10,14,17,20-22,24-25H2,1-6,8-9H3,(H,53,60)(H,54,63)(H,55,65)(H,56,62)(H,57,61)(H,58,64)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52).

What are the key properties of 15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid has a molecular weight of 995.19 g/mol, XLogP of 0.67, 16 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-(diaminomethylideneamino)propyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-8-(2-methylbutyl)-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is sourced from PubChem (CID 163164772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).