[2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate

C30H41N3O6 — CID 122691692

IUPAC[2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
SMILESCCCOCCNC(=O)CCCc1ccc2c(c1)C(COC(N)=O)c1cccc(C(=O)NCCOCCC)c1-2
InChIInChI=1S/C30H41N3O6/c1-3-15-37-17-13-32-27(34)10-5-7-21-11-12-23-25(19-21)26(20-39-30(31)36)22-8-6-9-24(28(22)23)29(35)33-14-18-38-16-4-2/h6,8-9,11-12,19,26H,3-5,7,10,13-18,20H2,1-2H3,(H2,31,36)(H,32,34)(H,33,35)
InChIKeyPNXIWVGAGHPLPT-UHFFFAOYSA-N
MW539.67 g/mol
LogP3.92
Rot. Bonds17

About [2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate

[2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate (PubChem CID 122691692) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is [2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate.

Molecular Properties

Compound Name[2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
PubChem CID122691692
Molecular FormulaC30H41N3O6
Molecular Weight539.67 g/mol
Exact Mass539.30
IUPAC Name[2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
SMILESCCCOCCNC(=O)CCCc1ccc2c(c1)C(COC(N)=O)c1cccc(C(=O)NCCOCCC)c1-2
InChIInChI=1S/C30H41N3O6/c1-3-15-37-17-13-32-27(34)10-5-7-21-11-12-23-25(19-21)26(20-39-30(31)36)22-8-6-9-24(28(22)23)29(35)33-14-18-38-16-4-2/h6,8-9,11-12,19,26H,3-5,7,10,13-18,20H2,1-2H3,(H2,31,36)(H,32,34)(H,33,35)
InChIKeyPNXIWVGAGHPLPT-UHFFFAOYSA-N
XLogP3.92
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) [2-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]-5-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate
CID 58776041
(2,5-dioxopyrrolidin-1-yl) [5-[2-(4-hydroxybutoxy)ethylcarbamoyl]-2-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl carbonate
CID 58856633
[2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
CID 122691690
[5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate
CID 159351651
[2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
CID 165040419
[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-5-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
CID 158539529
(2,5-dioxopyrrolidin-1-yl) [5-[4-(4-hydroxybutan-2-yloxy)butanoyl]-2-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl carbonate
CID 157273937
[2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 90723199
[2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate
CID 143960119
[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
9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide
CID 163449197
ethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate
CID 157409610

Frequently Asked Questions

What is the IUPAC name of [2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate?
The IUPAC name of [2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate (CID 122691692) is [2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate.
What is the SMILES notation for [2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate?
The canonical SMILES for [2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate is CCCOCCNC(=O)CCCc1ccc2c(c1)C(COC(N)=O)c1cccc(C(=O)NCCOCCC)c1-2.
What is the InChIKey of [2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate?
The InChIKey is PNXIWVGAGHPLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-3-15-37-17-13-32-27(34)10-5-7-21-11-12-23-25(19-21)26(20-39-30(31)36)22-8-6-9-24(28(22)23)29(35)33-14-18-38-16-4-2/h6,8-9,11-12,19,26H,3-5,7,10,13-18,20H2,1-2H3,(H2,31,36)(H,32,34)(H,33,35).
What are the key properties of [2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate?
[2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate has a molecular weight of 539.67 g/mol, XLogP of 3.92, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate is sourced from PubChem (CID 122691692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).