15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide

C43H76N8O11 — CID 158038102

IUPAC15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide
SMILESC/C(N)=N\CCCCCCCCCCCCC(O)CC(=O)NC1COC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)CC1=O
InChIInChI=1S/C43H76N8O11/c1-25(2)31-23-34(54)33(48-36(56)22-30(53)18-16-14-12-10-8-9-11-13-15-17-21-46-29(7)44)24-62-43(61)27(5)47-40(58)32(19-20-35(45)55)49-42(60)38(28(6)52)51-41(59)37(26(3)4)50-39(31)57/h25-28,30-33,37-38,52-53H,8-24H2,1-7H3,(H2,44,46)(H2,45,55)(H,47,58)(H,48,56)(H,49,60)(H,50,57)(H,51,59)
InChIKeyBRYNOUDZKVQBNP-UHFFFAOYSA-N
MW881.13 g/mol
LogP0.94
Rot. Bonds22

About 15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide

15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide (PubChem CID 158038102) has the molecular formula C43H76N8O11 and a molecular weight of 881.13 g/mol. Its IUPAC name is 15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide.

Molecular Properties

Compound Name15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide
PubChem CID158038102
Molecular FormulaC43H76N8O11
Molecular Weight881.13 g/mol
Exact Mass880.56
IUPAC Name15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide
SMILESC/C(N)=N\CCCCCCCCCCCCC(O)CC(=O)NC1COC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)CC1=O
InChIInChI=1S/C43H76N8O11/c1-25(2)31-23-34(54)33(48-36(56)22-30(53)18-16-14-12-10-8-9-11-13-15-17-21-46-29(7)44)24-62-43(61)27(5)47-40(58)32(19-20-35(45)55)49-42(60)38(28(6)52)51-41(59)37(26(3)4)50-39(31)57/h25-28,30-33,37-38,52-53H,8-24H2,1-7H3,(H2,44,46)(H2,45,55)(H,47,58)(H,48,56)(H,49,60)(H,50,57)(H,51,59)
InChIKeyBRYNOUDZKVQBNP-UHFFFAOYSA-N
XLogP0.94
TPSA310.80 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.13
LogP ≤ 50.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide?
The IUPAC name of 15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide (CID 158038102) is 15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide.
What is the SMILES notation for 15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide?
The canonical SMILES for 15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide is C/C(N)=N\CCCCCCCCCCCCC(O)CC(=O)NC1COC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)CC1=O.
What is the InChIKey of 15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide?
The InChIKey is BRYNOUDZKVQBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76N8O11/c1-25(2)31-23-34(54)33(48-36(56)22-30(53)18-16-14-12-10-8-9-11-13-15-17-21-46-29(7)44)24-62-43(61)27(5)47-40(58)32(19-20-35(45)55)49-42(60)38(28(6)52)51-41(59)37(26(3)4)50-39(31)57/h25-28,30-33,37-38,52-53H,8-24H2,1-7H3,(H2,44,46)(H2,45,55)(H,47,58)(H,48,56)(H,49,60)(H,50,57)(H,51,59).
What are the key properties of 15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide?
15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide has a molecular weight of 881.13 g/mol, XLogP of 0.94, 22 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide is sourced from PubChem (CID 158038102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).