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

C53H96N6O4 — CID 171639733

IUPACethane;(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
SMILESCC.CC.CCCCCNC(=O)C(CCCNC(C)C)NC(=O)CCCc1ccc(C)cc1.Cc1ccc(CCCC(=O)N[C@@H](CCCNC(C)C)C(=O)NCCCC(C)C)cc1
InChIInChI=1S/C25H43N3O2.C24H41N3O2.2C2H6/c1-19(2)9-7-18-27-25(30)23(11-8-17-26-20(3)4)28-24(29)12-6-10-22-15-13-21(5)14-16-22;1-5-6-7-17-26-24(29)22(11-9-18-25-19(2)3)27-23(28)12-8-10-21-15-13-20(4)14-16-21;2*1-2/h13-16,19-20,23,26H,6-12,17-18H2,1-5H3,(H,27,30)(H,28,29);13-16,19,22,25H,5-12,17-18H2,1-4H3,(H,26,29)(H,27,28);2*1-2H3/t23-;;;/m0.../s1
InChIKeyQZPCTQYSWFSJKM-AQUVTFJZSA-N
MW881.39 g/mol
LogP10.07
Rot. Bonds30

About 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

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 (PubChem CID 171639733) has the molecular formula C53H96N6O4 and a molecular weight of 881.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;(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
PubChem CID171639733
Molecular FormulaC53H96N6O4
Molecular Weight881.39 g/mol
Exact Mass880.75
IUPAC Nameethane;(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
SMILESCC.CC.CCCCCNC(=O)C(CCCNC(C)C)NC(=O)CCCc1ccc(C)cc1.Cc1ccc(CCCC(=O)N[C@@H](CCCNC(C)C)C(=O)NCCCC(C)C)cc1
InChIInChI=1S/C25H43N3O2.C24H41N3O2.2C2H6/c1-19(2)9-7-18-27-25(30)23(11-8-17-26-20(3)4)28-24(29)12-6-10-22-15-13-21(5)14-16-22;1-5-6-7-17-26-24(29)22(11-9-18-25-19(2)3)27-23(28)12-8-10-21-15-13-20(4)14-16-21;2*1-2/h13-16,19-20,23,26H,6-12,17-18H2,1-5H3,(H,27,30)(H,28,29);13-16,19,22,25H,5-12,17-18H2,1-4H3,(H,26,29)(H,27,28);2*1-2H3/t23-;;;/m0.../s1
InChIKeyQZPCTQYSWFSJKM-AQUVTFJZSA-N
XLogP10.07
TPSA140.46 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.39
LogP ≤ 510.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide
CID 171639484
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
2-[3-(methylamino)propanoylamino]-6-(propan-2-ylamino)-N-[2-(propan-2-ylamino)ethyl]hexanamide
CID 171621363
N-[5-[2,6-bis(6-methylheptanoylamino)hexanoylamino]-7-methyl-6-oxooctyl]-6-methylheptanamide;6-methyl-N-[5-(6-methylheptanoylamino)-6-[[2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]amino]-6-oxohexyl]heptanamide
CID 165066016
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CCCCCNC(=O)C(CCCNC(C)C)NC(=O)CCCc1ccc(C)cc1.Cc1ccc(CCCC(=O)N[C@@H](CCCNC(C)C)C(=O)NCCCC(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is QZPCTQYSWFSJKM-AQUVTFJZSA-N. The full InChI is InChI=1S/C25H43N3O2.C24H41N3O2.2C2H6/c1-19(2)9-7-18-27-25(30)23(11-8-17-26-20(3)4)28-24(29)12-6-10-22-15-13-21(5)14-16-22;1-5-6-7-17-26-24(29)22(11-9-18-25-19(2)3)27-23(28)12-8-10-21-15-13-20(4)14-16-21;2*1-2/h13-16,19-20,23,26H,6-12,17-18H2,1-5H3,(H,27,30)(H,28,29);13-16,19,22,25H,5-12,17-18H2,1-4H3,(H,26,29)(H,27,28);2*1-2H3/t23-;;;/m0.../s1.
What are the key properties of 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?
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 has a molecular weight of 881.39 g/mol, XLogP of 10.07, 30 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171639733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).