2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid

C43H65N5O7 — CID 76577137

IUPAC2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)Nc1ccc(CCC(C(=O)O)N2CCN(CC(=O)O)Cc3cccc(n3)CN(CC(=O)O)CC2)cc1
InChIInChI=1S/C43H65N5O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-40(49)45-36-24-21-35(22-25-36)23-26-39(43(54)55)48-29-27-46(33-41(50)51)31-37-18-17-19-38(44-37)32-47(28-30-48)34-42(52)53/h9-10,17-19,21-22,24-25,39H,2-8,11-16,20,23,26-34H2,1H3,(H,45,49)(H,50,51)(H,52,53)(H,54,55)
InChIKeyBHRYQBUPTBQBKC-UHFFFAOYSA-N
MW764.02 g/mol
LogP7.23
Rot. Bonds25

About 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid

2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid (PubChem CID 76577137) has the molecular formula C43H65N5O7 and a molecular weight of 764.02 g/mol. Its IUPAC name is 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid
PubChem CID76577137
Molecular FormulaC43H65N5O7
Molecular Weight764.02 g/mol
Exact Mass763.49
IUPAC Name2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)Nc1ccc(CCC(C(=O)O)N2CCN(CC(=O)O)Cc3cccc(n3)CN(CC(=O)O)CC2)cc1
InChIInChI=1S/C43H65N5O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-40(49)45-36-24-21-35(22-25-36)23-26-39(43(54)55)48-29-27-46(33-41(50)51)31-37-18-17-19-38(44-37)32-47(28-30-48)34-42(52)53/h9-10,17-19,21-22,24-25,39H,2-8,11-16,20,23,26-34H2,1H3,(H,45,49)(H,50,51)(H,52,53)(H,54,55)
InChIKeyBHRYQBUPTBQBKC-UHFFFAOYSA-N
XLogP7.23
TPSA163.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.02
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid
CID 58455067
2-[6,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxo-5-(propylamino)pentanoic acid
CID 163637486
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
N-(4-heptylphenyl)heptanamide
CID 101077737
2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
CID 123707308
5-[[(Z)-7-[(1R,2S,3R)-2-[(E)-hept-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 58232836
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
(Z)-N-(2,6-diethylphenyl)octadec-9-enamide
CID 15743064
2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese
CID 153454678
N-phenylpentacosanamide
CID 19025260

Frequently Asked Questions

What is the IUPAC name of 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid?
The IUPAC name of 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid (CID 76577137) is 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid.
What is the SMILES notation for 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid?
The canonical SMILES for 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid is CCCCCCCCC=CCCCCCCCC(=O)Nc1ccc(CCC(C(=O)O)N2CCN(CC(=O)O)Cc3cccc(n3)CN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid?
The InChIKey is BHRYQBUPTBQBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65N5O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-40(49)45-36-24-21-35(22-25-36)23-26-39(43(54)55)48-29-27-46(33-41(50)51)31-37-18-17-19-38(44-37)32-47(28-30-48)34-42(52)53/h9-10,17-19,21-22,24-25,39H,2-8,11-16,20,23,26-34H2,1H3,(H,45,49)(H,50,51)(H,52,53)(H,54,55).
What are the key properties of 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid?
2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid has a molecular weight of 764.02 g/mol, XLogP of 7.23, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-[4-(octadec-9-enoylamino)phenyl]butanoic acid is sourced from PubChem (CID 76577137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).