ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide

C26H47N3O2 — CID 171639484

IUPACethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide
SMILESCC.CCCCCNC(=O)C(CCCNC(C)C)NC(=O)CCCc1ccc(C)cc1
InChIInChI=1S/C24H41N3O2.C2H6/c1-5-6-7-17-26-24(29)22(11-9-18-25-19(2)3)27-23(28)12-8-10-21-15-13-20(4)14-16-21;1-2/h13-16,19,22,25H,5-12,17-18H2,1-4H3,(H,26,29)(H,27,28);1-2H3
InChIKeyRCCLAIUNGVKYGV-UHFFFAOYSA-N
MW433.68 g/mol
LogP4.91
Rot. Bonds15

About ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide

ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide (PubChem CID 171639484) has the molecular formula C26H47N3O2 and a molecular weight of 433.68 g/mol. Its IUPAC name is ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide.

Molecular Properties

Compound Nameethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide
PubChem CID171639484
Molecular FormulaC26H47N3O2
Molecular Weight433.68 g/mol
Exact Mass433.37
IUPAC Nameethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide
SMILESCC.CCCCCNC(=O)C(CCCNC(C)C)NC(=O)CCCc1ccc(C)cc1
InChIInChI=1S/C24H41N3O2.C2H6/c1-5-6-7-17-26-24(29)22(11-9-18-25-19(2)3)27-23(28)12-8-10-21-15-13-20(4)14-16-21;1-2/h13-16,19,22,25H,5-12,17-18H2,1-4H3,(H,26,29)(H,27,28);1-2H3
InChIKeyRCCLAIUNGVKYGV-UHFFFAOYSA-N
XLogP4.91
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.68
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2S)-N-(4-methylpentyl)-2-[4-(4-methylphenyl)butanoylamino]-5-(propan-2-ylamino)pentanamide;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide
CID 171639733
5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid
CID 171064969
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
6-(4-methylphenyl)-N-propan-2-ylhexan-1-amine
CID 65308626
N-[(4-methylphenyl)methyl]-4-(propan-2-ylamino)butanamide
CID 60850941
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid
CID 171064970
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide?
The IUPAC name of ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide (CID 171639484) is ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide.
What is the SMILES notation for ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide?
The canonical SMILES for ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide is CC.CCCCCNC(=O)C(CCCNC(C)C)NC(=O)CCCc1ccc(C)cc1.
What is the InChIKey of ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide?
The InChIKey is RCCLAIUNGVKYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O2.C2H6/c1-5-6-7-17-26-24(29)22(11-9-18-25-19(2)3)27-23(28)12-8-10-21-15-13-20(4)14-16-21;1-2/h13-16,19,22,25H,5-12,17-18H2,1-4H3,(H,26,29)(H,27,28);1-2H3.
What are the key properties of ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide?
ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide has a molecular weight of 433.68 g/mol, XLogP of 4.91, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide is sourced from PubChem (CID 171639484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).