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

C19H38N4O5 — CID 178056475

IUPAC3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide
SMILESCNC(=O)[C@H](C)NC(=O)C(NC(=O)CCOCCOCCNC(C)C)C(C)C
InChIInChI=1S/C19H38N4O5/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)/t15-,17?/m0/s1
InChIKeyRAUREDHVDYENLU-MYJWUSKBSA-N
MW402.54 g/mol
LogP-0.20
Rot. Bonds15

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

3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide (PubChem CID 178056475) has the molecular formula C19H38N4O5 and a molecular weight of 402.54 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 Properties

Compound Name3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide
PubChem CID178056475
Molecular FormulaC19H38N4O5
Molecular Weight402.54 g/mol
Exact Mass402.28
IUPAC Name3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide
SMILESCNC(=O)[C@H](C)NC(=O)C(NC(=O)CCOCCOCCNC(C)C)C(C)C
InChIInChI=1S/C19H38N4O5/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)/t15-,17?/m0/s1
InChIKeyRAUREDHVDYENLU-MYJWUSKBSA-N
XLogP-0.20
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 5-0.20
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;molecular hydrogen
CID 178056474
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
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
4,4-dimethyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]pentan-3-one
CID 59866714
5-[[amino(hydroxy)methyl]amino]-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-methylpentanamide
CID 139435227
5-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]pent-1-en-3-one
CID 142398269

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?
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 (CID 178056475) is 3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide.
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?
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 is CNC(=O)[C@H](C)NC(=O)C(NC(=O)CCOCCOCCNC(C)C)C(C)C.
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?
The InChIKey is RAUREDHVDYENLU-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H38N4O5/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)/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?
3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide has a molecular weight of 402.54 g/mol, XLogP of -0.20, 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 is sourced from PubChem (CID 178056475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).