N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide

C25H41N3O5 — CID 163386284

IUPACN-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide
SMILESCN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCc1ccc(C)cc1)C(C)=O
InChIInChI=1S/C25H41N3O5/c1-20-10-12-22(13-11-20)7-6-9-24(30)28-15-16-32-17-18-33-19-25(31)27-14-5-4-8-23(26-3)21(2)29/h10-13,23,26H,4-9,14-19H2,1-3H3,(H,27,31)(H,28,30)/t23-/m0/s1
InChIKeyNRXNGIWJLLUKJC-QHCPKHFHSA-N
MW463.62 g/mol
LogP1.93
Rot. Bonds19

About N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide

N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide (PubChem CID 163386284) has the molecular formula C25H41N3O5 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide
PubChem CID163386284
Molecular FormulaC25H41N3O5
Molecular Weight463.62 g/mol
Exact Mass463.30
IUPAC NameN-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide
SMILESCN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCc1ccc(C)cc1)C(C)=O
InChIInChI=1S/C25H41N3O5/c1-20-10-12-22(13-11-20)7-6-9-24(30)28-15-16-32-17-18-33-19-25(31)27-14-5-4-8-23(26-3)21(2)29/h10-13,23,26H,4-9,14-19H2,1-3H3,(H,27,31)(H,28,30)/t23-/m0/s1
InChIKeyNRXNGIWJLLUKJC-QHCPKHFHSA-N
XLogP1.93
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide with MolForge

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Related Compounds

ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
2-(hydroxymethylamino)-5-[2-[2-[2-[2-[2-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 123369218
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123869942
N-[2-(2-aminoethoxy)ethyl]-4-(4-methylphenyl)butanamide
CID 82354281
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88881767
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 134184358
18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387650
tert-butyl N-[5-formamido-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[5-[4-(4-methylphenyl)butanoylamino]pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate
CID 176691727
20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide
CID 158521151
N-[2-[2-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide
CID 177194400
N-[5-(methylamino)-6-oxoheptyl]-3-(2-propoxyethoxy)propanamide
CID 153475321

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide?
The IUPAC name of N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide (CID 163386284) is N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide.
What is the SMILES notation for N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide?
The canonical SMILES for N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide is CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCc1ccc(C)cc1)C(C)=O.
What is the InChIKey of N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide?
The InChIKey is NRXNGIWJLLUKJC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H41N3O5/c1-20-10-12-22(13-11-20)7-6-9-24(30)28-15-16-32-17-18-33-19-25(31)27-14-5-4-8-23(26-3)21(2)29/h10-13,23,26H,4-9,14-19H2,1-3H3,(H,27,31)(H,28,30)/t23-/m0/s1.
What are the key properties of N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide?
N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide has a molecular weight of 463.62 g/mol, XLogP of 1.93, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide is sourced from PubChem (CID 163386284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).