9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid

C41H69N5O12 — CID 162213829

IUPAC9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid
SMILESCCOCCOCCCN(CC(=O)CCCCOCCOCCOCCCCC(=O)CCC(C(=O)O)N1CCNCCN(CC(=O)O)Cc2cccc(n2)C1)C(C)=O
InChIInChI=1S/C41H69N5O12/c1-3-54-24-25-57-23-9-18-45(34(2)47)32-38(49)13-5-7-22-56-27-29-58-28-26-55-21-6-4-12-37(48)14-15-39(41(52)53)46-20-17-42-16-19-44(33-40(50)51)30-35-10-8-11-36(31-46)43-35/h8,10-11,39,42H,3-7,9,12-33H2,1-2H3,(H,50,51)(H,52,53)
InChIKeyMICMCEJLWUKTNO-UHFFFAOYSA-N
MW824.03 g/mol
LogP2.43
Rot. Bonds33

About 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid

9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid (PubChem CID 162213829) has the molecular formula C41H69N5O12 and a molecular weight of 824.03 g/mol. Its IUPAC name is 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid.

Molecular Properties

Compound Name9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid
PubChem CID162213829
Molecular FormulaC41H69N5O12
Molecular Weight824.03 g/mol
Exact Mass823.49
IUPAC Name9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid
SMILESCCOCCOCCCN(CC(=O)CCCCOCCOCCOCCCCC(=O)CCC(C(=O)O)N1CCNCCN(CC(=O)O)Cc2cccc(n2)C1)C(C)=O
InChIInChI=1S/C41H69N5O12/c1-3-54-24-25-57-23-9-18-45(34(2)47)32-38(49)13-5-7-22-56-27-29-58-28-26-55-21-6-4-12-37(48)14-15-39(41(52)53)46-20-17-42-16-19-44(33-40(50)51)30-35-10-8-11-36(31-46)43-35/h8,10-11,39,42H,3-7,9,12-33H2,1-2H3,(H,50,51)(H,52,53)
InChIKeyMICMCEJLWUKTNO-UHFFFAOYSA-N
XLogP2.43
TPSA206.60 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.03
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid?
The IUPAC name of 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid (CID 162213829) is 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid.
What is the SMILES notation for 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid?
The canonical SMILES for 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid is CCOCCOCCCN(CC(=O)CCCCOCCOCCOCCCCC(=O)CCC(C(=O)O)N1CCNCCN(CC(=O)O)Cc2cccc(n2)C1)C(C)=O.
What is the InChIKey of 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid?
The InChIKey is MICMCEJLWUKTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H69N5O12/c1-3-54-24-25-57-23-9-18-45(34(2)47)32-38(49)13-5-7-22-56-27-29-58-28-26-55-21-6-4-12-37(48)14-15-39(41(52)53)46-20-17-42-16-19-44(33-40(50)51)30-35-10-8-11-36(31-46)43-35/h8,10-11,39,42H,3-7,9,12-33H2,1-2H3,(H,50,51)(H,52,53).
What are the key properties of 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid?
9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid has a molecular weight of 824.03 g/mol, XLogP of 2.43, 33 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-[6-[acetyl-[3-(2-ethoxyethoxy)propyl]amino]-5-oxohexoxy]ethoxy]ethoxy]-2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxononanoic acid is sourced from PubChem (CID 162213829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).