[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate

C35H48N2O8 — CID 159228809

IUPAC[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate
SMILESCCCCOCCNC(=O)CCCC(=O)Nc1ccc2c(c1)C(COC(C)=O)c1cc(C(=O)CCCOCCCCO)ccc1-2
InChIInChI=1S/C35H48N2O8/c1-3-4-18-44-21-16-36-34(41)10-7-11-35(42)37-27-13-15-29-28-14-12-26(33(40)9-8-20-43-19-6-5-17-38)22-30(28)32(31(29)23-27)24-45-25(2)39/h12-15,22-23,32,38H,3-11,16-21,24H2,1-2H3,(H,36,41)(H,37,42)
InChIKeyYBZTVNLZWMNCOL-UHFFFAOYSA-N
MW624.78 g/mol
LogP5.16
Rot. Bonds22

About [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate

[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate (PubChem CID 159228809) has the molecular formula C35H48N2O8 and a molecular weight of 624.78 g/mol. Its IUPAC name is [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate.

Molecular Properties

Compound Name[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate
PubChem CID159228809
Molecular FormulaC35H48N2O8
Molecular Weight624.78 g/mol
Exact Mass624.34
IUPAC Name[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate
SMILESCCCCOCCNC(=O)CCCC(=O)Nc1ccc2c(c1)C(COC(C)=O)c1cc(C(=O)CCCOCCCCO)ccc1-2
InChIInChI=1S/C35H48N2O8/c1-3-4-18-44-21-16-36-34(41)10-7-11-35(42)37-27-13-15-29-28-14-12-26(33(40)9-8-20-43-19-6-5-17-38)22-30(28)32(31(29)23-27)24-45-25(2)39/h12-15,22-23,32,38H,3-11,16-21,24H2,1-2H3,(H,36,41)(H,37,42)
InChIKeyYBZTVNLZWMNCOL-UHFFFAOYSA-N
XLogP5.16
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
CID 158611481
[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-5-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
CID 158539529
[2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
CID 122691690
[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate
CID 158924255
[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 89361961
bis([2-[(2-butoxyacetyl)amino]-7-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-9H-fluoren-9-yl]methyl N-methylcarbamate);[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-5-[4-(4-hydroxybutan-2-yloxy)butanoyl]-9H-fluoren-9-yl]methyl N-methylcarbamate;[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl N-methylcarbamate;methanesulfonic acid
CID 160503038
[2-[[17-oxo-17-(6-oxohexylamino)heptadecanoyl]amino]-9H-fluoren-9-yl]methyl acetate;sulfur trioxide
CID 158176978
3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate
CID 158788548
[2-[4-(3-methoxypropoxy)butanoyl]-7-[4-(4-oxobutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-ethylcarbamate
CID 158588769
[2-acetamido-7-[[5-[2-(3-methoxypropoxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;bis([2-[(2-butoxyacetyl)amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate);[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-5-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;N-(2-butoxyethyl)pentanamide;methanesulfonic acid
CID 157094879
N-(3-amino-4-chlorophenyl)-4-pentoxybutanamide
CID 43274939
[3-acetyloxy-2-[4-(2-butoxyethylamino)-4-oxobutoxy]propyl] acetate
CID 59435480

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate?
The IUPAC name of [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate (CID 159228809) is [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate.
What is the SMILES notation for [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate?
The canonical SMILES for [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate is CCCCOCCNC(=O)CCCC(=O)Nc1ccc2c(c1)C(COC(C)=O)c1cc(C(=O)CCCOCCCCO)ccc1-2.
What is the InChIKey of [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate?
The InChIKey is YBZTVNLZWMNCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O8/c1-3-4-18-44-21-16-36-34(41)10-7-11-35(42)37-27-13-15-29-28-14-12-26(33(40)9-8-20-43-19-6-5-17-38)22-30(28)32(31(29)23-27)24-45-25(2)39/h12-15,22-23,32,38H,3-11,16-21,24H2,1-2H3,(H,36,41)(H,37,42).
What are the key properties of [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate?
[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate has a molecular weight of 624.78 g/mol, XLogP of 5.16, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate is sourced from PubChem (CID 159228809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).