6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid

C35H39Cl2N3O7 — CID 68958422

IUPAC6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid
SMILESCOC(=O)N(C(CCCCNC(=O)CCCCCNC(=O)COc1ccc(Cl)cc1Cl)C(=O)O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H39Cl2N3O7/c1-46-35(45)40(33-26-13-6-4-11-24(26)25-12-5-7-14-27(25)33)29(34(43)44)15-8-10-20-38-31(41)16-3-2-9-19-39-32(42)22-47-30-18-17-23(36)21-28(30)37/h4-7,11-14,17-18,21,29,33H,2-3,8-10,15-16,19-20,22H2,1H3,(H,38,41)(H,39,42)(H,43,44)
InChIKeyANRLYLJHRUSLPM-UHFFFAOYSA-N
MW684.62 g/mol
LogP6.63
Rot. Bonds17

About 6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid

6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid (PubChem CID 68958422) has the molecular formula C35H39Cl2N3O7 and a molecular weight of 684.62 g/mol. Its IUPAC name is 6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid
PubChem CID68958422
Molecular FormulaC35H39Cl2N3O7
Molecular Weight684.62 g/mol
Exact Mass683.22
IUPAC Name6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid
SMILESCOC(=O)N(C(CCCCNC(=O)CCCCCNC(=O)COc1ccc(Cl)cc1Cl)C(=O)O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H39Cl2N3O7/c1-46-35(45)40(33-26-13-6-4-11-24(26)25-12-5-7-14-27(25)33)29(34(43)44)15-8-10-20-38-31(41)16-3-2-9-19-39-32(42)22-47-30-18-17-23(36)21-28(30)37/h4-7,11-14,17-18,21,29,33H,2-3,8-10,15-16,19-20,22H2,1H3,(H,38,41)(H,39,42)(H,43,44)
InChIKeyANRLYLJHRUSLPM-UHFFFAOYSA-N
XLogP6.63
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.62
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid with MolForge

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Related Compounds

2-(2,4-dichlorophenoxy)-N-(6-hydrazinyl-6-oxohexyl)acetamide
CID 68958426
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196
4-(2,4-dichlorophenoxy)-N-(4-phenylbutyl)butanamide
CID 2841932
2-(2,4-dichlorophenoxy)-N-(6-oxohexyl)acetamide
CID 89195114
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
N-benzyl-3-[[2-(2,4-dichlorophenoxy)acetyl]amino]propanamide
CID 60608572
1-N',9-N'-bis[2-(2,4-dichlorophenoxy)acetyl]nonanedihydrazide
CID 4513160
3-(4-chlorophenyl)-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]propanamide
CID 108541625
2-(2,4-dichlorophenoxy)-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 134029604
N-[4-(3-aminopropylamino)butyl]-2-(2,4-dichlorophenoxy)acetamide
CID 14751497
4-(2,4-dichlorophenoxy)-N-(3-methoxypropyl)butanamide
CID 2227549
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(3-methoxypropyl)acetamide
CID 112991216

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid?
The IUPAC name of 6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid (CID 68958422) is 6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid is COC(=O)N(C(CCCCNC(=O)CCCCCNC(=O)COc1ccc(Cl)cc1Cl)C(=O)O)C1c2ccccc2-c2ccccc21.
What is the InChIKey of 6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid?
The InChIKey is ANRLYLJHRUSLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N3O7/c1-46-35(45)40(33-26-13-6-4-11-24(26)25-12-5-7-14-27(25)33)29(34(43)44)15-8-10-20-38-31(41)16-3-2-9-19-39-32(42)22-47-30-18-17-23(36)21-28(30)37/h4-7,11-14,17-18,21,29,33H,2-3,8-10,15-16,19-20,22H2,1H3,(H,38,41)(H,39,42)(H,43,44).
What are the key properties of 6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid?
6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid has a molecular weight of 684.62 g/mol, XLogP of 6.63, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid is sourced from PubChem (CID 68958422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).