4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide

C31H45N5O8 — CID 170595740

IUPAC4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide
SMILESCC(CCNC(=O)CCN1C(=O)C=CC1=O)OCCC(C)(C)C(=O)NC(C(=O)NCC(=O)Nc1ccc(CO)cc1)C(C)C
InChIInChI=1S/C31H45N5O8/c1-20(2)28(29(42)33-18-25(39)34-23-8-6-22(19-37)7-9-23)35-30(43)31(4,5)14-17-44-21(3)12-15-32-24(38)13-16-36-26(40)10-11-27(36)41/h6-11,20-21,28,37H,12-19H2,1-5H3,(H,32,38)(H,33,42)(H,34,39)(H,35,43)
InChIKeyMFDKJIQIRVLTCK-UHFFFAOYSA-N
MW615.73 g/mol
LogP1.02
Rot. Bonds18

About 4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide

4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide (PubChem CID 170595740) has the molecular formula C31H45N5O8 and a molecular weight of 615.73 g/mol. Its IUPAC name is 4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide.

Molecular Properties

Compound Name4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide
PubChem CID170595740
Molecular FormulaC31H45N5O8
Molecular Weight615.73 g/mol
Exact Mass615.33
IUPAC Name4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide
SMILESCC(CCNC(=O)CCN1C(=O)C=CC1=O)OCCC(C)(C)C(=O)NC(C(=O)NCC(=O)Nc1ccc(CO)cc1)C(C)C
InChIInChI=1S/C31H45N5O8/c1-20(2)28(29(42)33-18-25(39)34-23-8-6-22(19-37)7-9-23)35-30(43)31(4,5)14-17-44-21(3)12-15-32-24(38)13-16-36-26(40)10-11-27(36)41/h6-11,20-21,28,37H,12-19H2,1-5H3,(H,32,38)(H,33,42)(H,34,39)(H,35,43)
InChIKeyMFDKJIQIRVLTCK-UHFFFAOYSA-N
XLogP1.02
TPSA183.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.73
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide with MolForge

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Related Compounds

[4-[[2-[[2-[[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-2-methyl-2-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate
CID 170596607
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
CID 167299308
CID 174087329
CID 174087329
(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 176621814
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 129280705
[4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate
CID 170115017
[4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane
CID 177358892
6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 176556019
2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetic acid
CID 145101063
N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 142383780
3-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide;4-hydroxy-2,2-dimethylbutanehydrazide
CID 143678940
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide?
The IUPAC name of 4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide (CID 170595740) is 4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide.
What is the SMILES notation for 4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide?
The canonical SMILES for 4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide is CC(CCNC(=O)CCN1C(=O)C=CC1=O)OCCC(C)(C)C(=O)NC(C(=O)NCC(=O)Nc1ccc(CO)cc1)C(C)C.
What is the InChIKey of 4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide?
The InChIKey is MFDKJIQIRVLTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O8/c1-20(2)28(29(42)33-18-25(39)34-23-8-6-22(19-37)7-9-23)35-30(43)31(4,5)14-17-44-21(3)12-15-32-24(38)13-16-36-26(40)10-11-27(36)41/h6-11,20-21,28,37H,12-19H2,1-5H3,(H,32,38)(H,33,42)(H,34,39)(H,35,43).
What are the key properties of 4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide?
4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide has a molecular weight of 615.73 g/mol, XLogP of 1.02, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butan-2-yloxy]-N-[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethylbutanamide is sourced from PubChem (CID 170595740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).