1-[15-(2-amino-2-oxoethyl)-3-[16-(diaminomethylideneamino)-4-hydroxy-2-oxohexadecyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-6,9-di(propan-2-yl)-1-oxa-5,8,11,14-tetrazacyclononadec-12-yl]ethyl 2-aminopropanoate

C46H81N9O12 — CID 123274035

About 1-[15-(2-amino-2-oxoethyl)-3-[16-(diaminomethylideneamino)-4-hydroxy-2-oxohexadecyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-6,9-di(propan-2-yl)-1-oxa-5,8,11,14-tetrazacyclononadec-12-yl]ethyl 2-aminopropanoate

1-[15-(2-amino-2-oxoethyl)-3-[16-(diaminomethylideneamino)-4-hydroxy-2-oxohexadecyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-6,9-di(propan-2-yl)-1-oxa-5,8,11,14-tetrazacyclononadec-12-yl]ethyl 2-aminopropanoate (PubChem CID 123274035) has the molecular formula C46H81N9O12 and a molecular weight of 952.20 g/mol. Its IUPAC name is 1-[15-(2-amino-2-oxoethyl)-3-[16-(diaminomethylideneamino)-4-hydroxy-2-oxohexadecyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-6,9-di(propan-2-yl)-1-oxa-5,8,11,14-tetrazacyclononadec-12-yl]ethyl 2-aminopropanoate.

Molecular Properties

• Compound Name: 1-[15-(2-amino-2-oxoethyl)-3-[16-(diaminomethylideneamino)-4-hydroxy-2-oxohexadecyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-6,9-di(propan-2-yl)-1-oxa-5,8,11,14-tetrazacyclononadec-12-yl]ethyl 2-aminopropanoate
• PubChem CID: 123274035
• Molecular Formula: C46H81N9O12
• Molecular Weight: 952.20 g/mol
• Exact Mass: 951.60
• IUPAC Name: 1-[15-(2-amino-2-oxoethyl)-3-[16-(diaminomethylideneamino)-4-hydroxy-2-oxohexadecyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-6,9-di(propan-2-yl)-1-oxa-5,8,11,14-tetrazacyclononadec-12-yl]ethyl 2-aminopropanoate
• SMILES: CC(N)C(=O)OC(C)C1NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(=O)CC(O)CCCCCCCCCCCCN=C(N)N)C(C)OC(=O)C(C)CC(=O)C(CC(N)=O)NC1=O
• InChI: InChI=1S/C46H81N9O12/c1-25(2)37-41(61)54-38(26(3)4)42(62)55-39(30(8)67-45(65)28(6)47)43(63)52-34(24-36(48)59)35(58)21-27(5)44(64)66-29(7)33(40(60)53-37)23-32(57)22-31(56)19-17-15-13-11-9-10-12-14-16-18-20-51-46(49)50/h25-31,33-34,37-39,56H,9-24,47H2,1-8H3,(H2,48,59)(H,52,63)(H,53,60)(H,54,61)(H,55,62)(H4,49,50,51)
• InChIKey: PGVYDIAZUHDSLL-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 356.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.20
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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 1-[15-(2-amino-2-oxoethyl)-3-[16-(diaminomethylideneamino)-4-hydroxy-2-oxohexadecyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-6,9-di(propan-2-yl)-1-oxa-5,8,11,14-tetrazacyclononadec-12-yl]ethyl 2-aminopropanoate?

The IUPAC name of 1-[15-(2-amino-2-oxoethyl)-3-[16-(diaminomethylideneamino)-4-hydroxy-2-oxohexadecyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-6,9-di(propan-2-yl)-1-oxa-5,8,11,14-tetrazacyclononadec-12-yl]ethyl 2-aminopropanoate (CID 123274035) is 1-[15-(2-amino-2-oxoethyl)-3-[16-(diaminomethylideneamino)-4-hydroxy-2-oxohexadecyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-6,9-di(propan-2-yl)-1-oxa-5,8,11,14-tetrazacyclononadec-12-yl]ethyl 2-aminopropanoate.

What is the SMILES notation for 1-[15-(2-amino-2-oxoethyl)-3-[16-(diaminomethylideneamino)-4-hydroxy-2-oxohexadecyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-6,9-di(propan-2-yl)-1-oxa-5,8,11,14-tetrazacyclononadec-12-yl]ethyl 2-aminopropanoate?

The canonical SMILES for 1-[15-(2-amino-2-oxoethyl)-3-[16-(diaminomethylideneamino)-4-hydroxy-2-oxohexadecyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-6,9-di(propan-2-yl)-1-oxa-5,8,11,14-tetrazacyclononadec-12-yl]ethyl 2-aminopropanoate is CC(N)C(=O)OC(C)C1NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(=O)CC(O)CCCCCCCCCCCCN=C(N)N)C(C)OC(=O)C(C)CC(=O)C(CC(N)=O)NC1=O.

What is the InChIKey of 1-[15-(2-amino-2-oxoethyl)-3-[16-(diaminomethylideneamino)-4-hydroxy-2-oxohexadecyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-6,9-di(propan-2-yl)-1-oxa-5,8,11,14-tetrazacyclononadec-12-yl]ethyl 2-aminopropanoate?

The InChIKey is PGVYDIAZUHDSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H81N9O12/c1-25(2)37-41(61)54-38(26(3)4)42(62)55-39(30(8)67-45(65)28(6)47)43(63)52-34(24-36(48)59)35(58)21-27(5)44(64)66-29(7)33(40(60)53-37)23-32(57)22-31(56)19-17-15-13-11-9-10-12-14-16-18-20-51-46(49)50/h25-31,33-34,37-39,56H,9-24,47H2,1-8H3,(H2,48,59)(H,52,63)(H,53,60)(H,54,61)(H,55,62)(H4,49,50,51).

What are the key properties of 1-[15-(2-amino-2-oxoethyl)-3-[16-(diaminomethylideneamino)-4-hydroxy-2-oxohexadecyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-6,9-di(propan-2-yl)-1-oxa-5,8,11,14-tetrazacyclononadec-12-yl]ethyl 2-aminopropanoate?

1-[15-(2-amino-2-oxoethyl)-3-[16-(diaminomethylideneamino)-4-hydroxy-2-oxohexadecyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-6,9-di(propan-2-yl)-1-oxa-5,8,11,14-tetrazacyclononadec-12-yl]ethyl 2-aminopropanoate has a molecular weight of 952.20 g/mol, XLogP of 0.82, 24 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[15-(2-amino-2-oxoethyl)-3-[16-(diaminomethylideneamino)-4-hydroxy-2-oxohexadecyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-6,9-di(propan-2-yl)-1-oxa-5,8,11,14-tetrazacyclononadec-12-yl]ethyl 2-aminopropanoate is sourced from PubChem (CID 123274035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).