3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide;molecular hydrogen

C19H46N4O5 — CID 178056474

IUPAC3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide;molecular hydrogen
SMILESCNC(=O)[C@H](C)NC(=O)C(NC(=O)CCOCCOCCNC(C)C)C(C)C.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H38N4O5.4H2/c1-13(2)17(19(26)22-15(5)18(25)20-6)23-16(24)7-9-27-11-12-28-10-8-21-14(3)4;;;;/h13-15,17,21H,7-12H2,1-6H3,(H,20,25)(H,22,26)(H,23,24);4*1H/t15-,17?;;;;/m0..../s1
InChIKeyNYHIRXKNIZZUIX-JTUACBRUSA-N
MW410.60 g/mol
LogP0.78
Rot. Bonds15

About 3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide;molecular hydrogen

3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide;molecular hydrogen (PubChem CID 178056474) has the molecular formula C19H46N4O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide;molecular hydrogen.

Molecular Properties

Compound Name3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide;molecular hydrogen
PubChem CID178056474
Molecular FormulaC19H46N4O5
Molecular Weight410.60 g/mol
Exact Mass410.35
IUPAC Name3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide;molecular hydrogen
SMILESCNC(=O)[C@H](C)NC(=O)C(NC(=O)CCOCCOCCNC(C)C)C(C)C.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H38N4O5.4H2/c1-13(2)17(19(26)22-15(5)18(25)20-6)23-16(24)7-9-27-11-12-28-10-8-21-14(3)4;;;;/h13-15,17,21H,7-12H2,1-6H3,(H,20,25)(H,22,26)(H,23,24);4*1H/t15-,17?;;;;/m0..../s1
InChIKeyNYHIRXKNIZZUIX-JTUACBRUSA-N
XLogP0.78
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide
CID 178056475
4-methyl-1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]pentan-3-one
CID 135299160
(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 174268684
4-[2-(propan-2-ylamino)ethoxy]butan-2-one
CID 147119973
(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid
CID 119360709
(2S)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
CID 142602499
molecular hydrogen;1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propan-2-one
CID 177155890
2-methyl-N-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727258
2-methyl-N-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727326
3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-(propylamino)propyl]propanamide
CID 168959857
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen
CID 171106543
4,4-dimethyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]pentan-3-one
CID 59866714

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide;molecular hydrogen?
The IUPAC name of 3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide;molecular hydrogen (CID 178056474) is 3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide;molecular hydrogen.
What is the SMILES notation for 3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide;molecular hydrogen?
The canonical SMILES for 3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide;molecular hydrogen is CNC(=O)[C@H](C)NC(=O)C(NC(=O)CCOCCOCCNC(C)C)C(C)C.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide;molecular hydrogen?
The InChIKey is NYHIRXKNIZZUIX-JTUACBRUSA-N. The full InChI is InChI=1S/C19H38N4O5.4H2/c1-13(2)17(19(26)22-15(5)18(25)20-6)23-16(24)7-9-27-11-12-28-10-8-21-14(3)4;;;;/h13-15,17,21H,7-12H2,1-6H3,(H,20,25)(H,22,26)(H,23,24);4*1H/t15-,17?;;;;/m0..../s1.
What are the key properties of 3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide;molecular hydrogen?
3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide;molecular hydrogen has a molecular weight of 410.60 g/mol, XLogP of 0.78, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide;molecular hydrogen is sourced from PubChem (CID 178056474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).