ethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate

C37H50N4O5 — CID 157409610

IUPACethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate
SMILESCC.CCCCC(=O)c1cccc2c1-c1ccc(CCCC(=O)NCCC)cc1C2COC(=O)C[C@@H](Cc1cnc[nH]1)C(=O)NC
InChIInChI=1S/C35H44N4O5.C2H6/c1-4-6-12-31(40)28-11-8-10-26-30(21-44-33(42)19-24(35(43)36-3)18-25-20-37-22-39-25)29-17-23(14-15-27(29)34(26)28)9-7-13-32(41)38-16-5-2;1-2/h8,10-11,14-15,17,20,22,24,30H,4-7,9,12-13,16,18-19,21H2,1-3H3,(H,36,43)(H,37,39)(H,38,41);1-2H3/t24-,30?;/m1./s1
InChIKeyBOCUNWXKTJRNLG-VCXYMRJQSA-N
MW630.83 g/mol
LogP6.31
Rot. Bonds17

About ethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate

ethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate (PubChem CID 157409610) has the molecular formula C37H50N4O5 and a molecular weight of 630.83 g/mol. Its IUPAC name is ethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate
PubChem CID157409610
Molecular FormulaC37H50N4O5
Molecular Weight630.83 g/mol
Exact Mass630.38
IUPAC Nameethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate
SMILESCC.CCCCC(=O)c1cccc2c1-c1ccc(CCCC(=O)NCCC)cc1C2COC(=O)C[C@@H](Cc1cnc[nH]1)C(=O)NC
InChIInChI=1S/C35H44N4O5.C2H6/c1-4-6-12-31(40)28-11-8-10-26-30(21-44-33(42)19-24(35(43)36-3)18-25-20-37-22-39-25)29-17-23(14-15-27(29)34(26)28)9-7-13-32(41)38-16-5-2;1-2/h8,10-11,14-15,17,20,22,24,30H,4-7,9,12-13,16,18-19,21H2,1-3H3,(H,36,43)(H,37,39)(H,38,41);1-2H3/t24-,30?;/m1./s1
InChIKeyBOCUNWXKTJRNLG-VCXYMRJQSA-N
XLogP6.31
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate with MolForge

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Related Compounds

[5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate
CID 159351651
[2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
CID 122691692
N-[2-(1H-imidazol-5-yl)ethyl]heptanamide
CID 14712098
N-[2-(1H-imidazol-5-yl)ethyl]hexadecanamide
CID 171117218
(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-(2-butoxyethylamino)-5-oxopentanoyl]amino]-5-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
CID 158539529
2-(1H-imidazol-5-ylmethyl)-N,N'-bis(2-phenylethyl)butanediamide
CID 70183155
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
[2-[[5-(butylamino)-5-oxopentanoyl]amino]-5-(butylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 90723199
(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
(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
CID 50942618
methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate
CID 155139287

Frequently Asked Questions

What is the IUPAC name of ethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate?
The IUPAC name of 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) is ethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for ethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate?
The canonical SMILES for ethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate is CC.CCCCC(=O)c1cccc2c1-c1ccc(CCCC(=O)NCCC)cc1C2COC(=O)C[C@@H](Cc1cnc[nH]1)C(=O)NC.
What is the InChIKey of ethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate?
The InChIKey is BOCUNWXKTJRNLG-VCXYMRJQSA-N. The full InChI is InChI=1S/C35H44N4O5.C2H6/c1-4-6-12-31(40)28-11-8-10-26-30(21-44-33(42)19-24(35(43)36-3)18-25-20-37-22-39-25)29-17-23(14-15-27(29)34(26)28)9-7-13-32(41)38-16-5-2;1-2/h8,10-11,14-15,17,20,22,24,30H,4-7,9,12-13,16,18-19,21H2,1-3H3,(H,36,43)(H,37,39)(H,38,41);1-2H3/t24-,30?;/m1./s1.
What are the key properties of ethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate?
ethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate has a molecular weight of 630.83 g/mol, XLogP of 6.31, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-[4-oxo-4-(propylamino)butyl]-5-pentanoyl-9H-fluoren-9-yl]methyl (3R)-3-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 157409610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).