[2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate

C31H42N4O7 — CID 122691690

IUPAC[2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
SMILESCCCOCCNC(=O)CCCC(=O)Nc1ccc2c(c1)C(COC(N)=O)c1cc(C(=O)NCCOCCC)ccc1-2
InChIInChI=1S/C31H42N4O7/c1-3-14-40-16-12-33-28(36)6-5-7-29(37)35-22-9-11-24-23-10-8-21(30(38)34-13-17-41-15-4-2)18-25(23)27(26(24)19-22)20-42-31(32)39/h8-11,18-19,27H,3-7,12-17,20H2,1-2H3,(H2,32,39)(H,33,36)(H,34,38)(H,35,37)
InChIKeyIISUTRMHZUXQSB-UHFFFAOYSA-N
MW582.70 g/mol
LogP3.70
Rot. Bonds18

About [2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate

[2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate (PubChem CID 122691690) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is [2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate.

Molecular Properties

Compound Name[2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
PubChem CID122691690
Molecular FormulaC31H42N4O7
Molecular Weight582.70 g/mol
Exact Mass582.31
IUPAC Name[2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
SMILESCCCOCCNC(=O)CCCC(=O)Nc1ccc2c(c1)C(COC(N)=O)c1cc(C(=O)NCCOCCC)ccc1-2
InChIInChI=1S/C31H42N4O7/c1-3-14-40-16-12-33-28(36)6-5-7-29(37)35-22-9-11-24-23-10-8-21(30(38)34-13-17-41-15-4-2)18-25(23)27(26(24)19-22)20-42-31(32)39/h8-11,18-19,27H,3-7,12-17,20H2,1-2H3,(H2,32,39)(H,33,36)(H,34,38)(H,35,37)
InChIKeyIISUTRMHZUXQSB-UHFFFAOYSA-N
XLogP3.70
TPSA158.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate
CID 159228809
[2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
CID 122691692
[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-5-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
CID 158539529
[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
[2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 90723199
[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,N'-bis[4-(propylcarbamoyl)phenyl]pentanediamide
CID 17219363
[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
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
N-(3-amino-4-chlorophenyl)-4-(2-propoxyethoxy)butanamide
CID 63686148
9-(hydroxymethyl)-7-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-9H-fluorene-2-carboxylic acid
CID 67983888

Frequently Asked Questions

What is the IUPAC name of [2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate?
The IUPAC name of [2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate (CID 122691690) is [2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate.
What is the SMILES notation for [2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate?
The canonical SMILES for [2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate is CCCOCCNC(=O)CCCC(=O)Nc1ccc2c(c1)C(COC(N)=O)c1cc(C(=O)NCCOCCC)ccc1-2.
What is the InChIKey of [2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate?
The InChIKey is IISUTRMHZUXQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O7/c1-3-14-40-16-12-33-28(36)6-5-7-29(37)35-22-9-11-24-23-10-8-21(30(38)34-13-17-41-15-4-2)18-25(23)27(26(24)19-22)20-42-31(32)39/h8-11,18-19,27H,3-7,12-17,20H2,1-2H3,(H2,32,39)(H,33,36)(H,34,38)(H,35,37).
What are the key properties of [2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate?
[2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate has a molecular weight of 582.70 g/mol, XLogP of 3.70, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate is sourced from PubChem (CID 122691690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).