5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid

C46H70N10O9 — CID 163180325

About 5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid

5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid (PubChem CID 163180325) has the molecular formula C46H70N10O9 and a molecular weight of 907.13 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid
• PubChem CID: 163180325
• Molecular Formula: C46H70N10O9
• Molecular Weight: 907.13 g/mol
• Exact Mass: 906.53
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid
• SMILES: CCC(C)C1NC(=O)C(NC(=O)NC(CCCN=C(N)N)C(=O)O)CCCCNC(=O)C(C(C)CC)NC(=O)C(CCc2ccc(O)cc2)N(C)C(=O)C(CCc2ccccc2)NC1=O
• InChI: InChI=1S/C46H70N10O9/c1-6-28(3)37-41(60)49-26-12-11-16-33(52-46(65)53-35(44(63)64)17-13-27-50-45(47)48)39(58)54-38(29(4)7-2)42(61)51-34(24-20-30-14-9-8-10-15-30)43(62)56(5)36(40(59)55-37)25-21-31-18-22-32(57)23-19-31/h8-10,14-15,18-19,22-23,28-29,33-38,57H,6-7,11-13,16-17,20-21,24-27H2,1-5H3,(H,49,60)(H,51,61)(H,54,58)(H,55,59)(H,63,64)(H4,47,48,50)(H2,52,53,65)
• InChIKey: YWBNLYSXTQFQDO-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 299.77 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.13
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid (CID 163180325) is 5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid is CCC(C)C1NC(=O)C(NC(=O)NC(CCCN=C(N)N)C(=O)O)CCCCNC(=O)C(C(C)CC)NC(=O)C(CCc2ccc(O)cc2)N(C)C(=O)C(CCc2ccccc2)NC1=O.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid?

The InChIKey is YWBNLYSXTQFQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70N10O9/c1-6-28(3)37-41(60)49-26-12-11-16-33(52-46(65)53-35(44(63)64)17-13-27-50-45(47)48)39(58)54-38(29(4)7-2)42(61)51-34(24-20-30-14-9-8-10-15-30)43(62)56(5)36(40(59)55-37)25-21-31-18-22-32(57)23-19-31/h8-10,14-15,18-19,22-23,28-29,33-38,57H,6-7,11-13,16-17,20-21,24-27H2,1-5H3,(H,49,60)(H,51,61)(H,54,58)(H,55,59)(H,63,64)(H4,47,48,50)(H2,52,53,65).

What are the key properties of 5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid?

5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid has a molecular weight of 907.13 g/mol, XLogP of 1.81, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 163180325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).