N-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide

C31H57N5O6 — CID 156749734

IUPACN-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide
SMILESC=C(C)NC(=O)CN(CC(=O)NC)C(=O)CCNC(=O)C(C)(C)CCOC(C)(C)CCNC(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C31H57N5O6/c1-22(2)35-24(38)20-36(19-23(37)32-12)25(39)13-16-33-26(40)29(6,7)15-18-42-31(10,11)14-17-34-27(41)30(8,9)21-28(3,4)5/h1,13-21H2,2-12H3,(H,32,37)(H,33,40)(H,34,41)(H,35,38)
InChIKeyIVQNIZLNSIGDGA-UHFFFAOYSA-N
MW595.83 g/mol
LogP2.90
Rot. Bonds18

About N-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide

N-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide (PubChem CID 156749734) has the molecular formula C31H57N5O6 and a molecular weight of 595.83 g/mol. Its IUPAC name is N-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide.

Molecular Properties

Compound NameN-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide
PubChem CID156749734
Molecular FormulaC31H57N5O6
Molecular Weight595.83 g/mol
Exact Mass595.43
IUPAC NameN-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide
SMILESC=C(C)NC(=O)CN(CC(=O)NC)C(=O)CCNC(=O)C(C)(C)CCOC(C)(C)CCNC(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C31H57N5O6/c1-22(2)35-24(38)20-36(19-23(37)32-12)25(39)13-16-33-26(40)29(6,7)15-18-42-31(10,11)14-17-34-27(41)30(8,9)21-28(3,4)5/h1,13-21H2,2-12H3,(H,32,37)(H,33,40)(H,34,41)(H,35,38)
InChIKeyIVQNIZLNSIGDGA-UHFFFAOYSA-N
XLogP2.90
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.83
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-2,2-dimethyl-4-[2-methyl-4-(methylamino)butan-2-yl]oxybutanamide
CID 129027495
2,2-dimethyl-N-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]-4-(2-methylpentan-2-yloxy)butanamide;ethane
CID 162756506
2,2,4,4-tetramethyl-5-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]amino]-5-oxopentanoic acid
CID 134502976
N-[2-(tert-butylamino)ethyl]-2,2-dimethyl-4-(2,5,5-trimethylhexan-2-yloxy)butanamide
CID 134174558
N-butyl-4-[4-[[2,2-dimethyl-4-(2-methyl-4-propoxybutan-2-yl)oxybutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide
CID 162756252
2,2,4,4-tetramethyl-N-[2-(methylamino)-2-oxoethyl]pentanamide
CID 159588022
N-[2-[[2-methyl-4-[2-methyl-4-(2,2,4,4-tetramethylpentanoylamino)butan-2-yl]oxybutan-2-yl]-[3-methyl-3-[2-methyl-2-(2,2,4,4-tetramethylpentanoylamino)propoxy]butyl]amino]-2-oxoethyl]acetonitrilium
CID 172569636
2,2-dimethyl-N-[2-methyl-4-[2-methyl-5-(methylamino)-5-oxopentan-2-yl]oxybutan-2-yl]-4-[2-methyl-4-(propan-2-ylamino)butan-2-yl]oxybutanamide
CID 170010587
2,2-dimethyl-4-[2-methyl-4-[methyl(propan-2-yl)amino]butan-2-yl]oxy-N-(2-propan-2-yloxyethyl)butanamide
CID 176678896
N-[2-[3-[[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanoyl]amino]propoxy]ethyl]-2,2,5,5-tetramethyl-N-propan-2-ylhexanamide
CID 163857129
N-(2-methoxyethyl)-2,2-dimethyl-4-[2-methyl-1-(pentanoylamino)propan-2-yl]oxybutanamide
CID 156710702
2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide
CID 178093784

Frequently Asked Questions

What is the IUPAC name of N-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide?
The IUPAC name of N-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide (CID 156749734) is N-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide.
What is the SMILES notation for N-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide?
The canonical SMILES for N-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide is C=C(C)NC(=O)CN(CC(=O)NC)C(=O)CCNC(=O)C(C)(C)CCOC(C)(C)CCNC(=O)C(C)(C)CC(C)(C)C.
What is the InChIKey of N-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide?
The InChIKey is IVQNIZLNSIGDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57N5O6/c1-22(2)35-24(38)20-36(19-23(37)32-12)25(39)13-16-33-26(40)29(6,7)15-18-42-31(10,11)14-17-34-27(41)30(8,9)21-28(3,4)5/h1,13-21H2,2-12H3,(H,32,37)(H,33,40)(H,34,41)(H,35,38).
What are the key properties of N-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide?
N-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide has a molecular weight of 595.83 g/mol, XLogP of 2.90, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,3-dimethyl-4-[[3-[[2-(methylamino)-2-oxoethyl]-[2-oxo-2-(prop-1-en-2-ylamino)ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]-3-methylbutyl]-2,2,4,4-tetramethylpentanamide is sourced from PubChem (CID 156749734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).