[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide

C34H58N6O6 — CID 145413262

IUPAC[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide
SMILESCCC(C)CC(=O)NCCCCCC(N)=O.CCCCCC(=O)NC(Cc1ccc(OC(=O)CN2CCN(C)CC2)cc1)C(N)=O
InChIInChI=1S/C22H34N4O4.C12H24N2O2/c1-3-4-5-6-20(27)24-19(22(23)29)15-17-7-9-18(10-8-17)30-21(28)16-26-13-11-25(2)12-14-26;1-3-10(2)9-12(16)14-8-6-4-5-7-11(13)15/h7-10,19H,3-6,11-16H2,1-2H3,(H2,23,29)(H,24,27);10H,3-9H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyCXIWWVVSVPGMLB-UHFFFAOYSA-N
MW646.87 g/mol
LogP2.52
Rot. Bonds20

About [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide

[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide (PubChem CID 145413262) has the molecular formula C34H58N6O6 and a molecular weight of 646.87 g/mol. Its IUPAC name is [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide.

Molecular Properties

Compound Name[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide
PubChem CID145413262
Molecular FormulaC34H58N6O6
Molecular Weight646.87 g/mol
Exact Mass646.44
IUPAC Name[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide
SMILESCCC(C)CC(=O)NCCCCCC(N)=O.CCCCCC(=O)NC(Cc1ccc(OC(=O)CN2CCN(C)CC2)cc1)C(N)=O
InChIInChI=1S/C22H34N4O4.C12H24N2O2/c1-3-4-5-6-20(27)24-19(22(23)29)15-17-7-9-18(10-8-17)30-21(28)16-26-13-11-25(2)12-14-26;1-3-10(2)9-12(16)14-8-6-4-5-7-11(13)15/h7-10,19H,3-6,11-16H2,1-2H3,(H2,23,29)(H,24,27);10H,3-9H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyCXIWWVVSVPGMLB-UHFFFAOYSA-N
XLogP2.52
TPSA177.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.87
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-morpholin-4-ylacetate;6-(3-methylpentanoylamino)hexanamide
CID 145413257
[4-[3-[[1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate
CID 156688455
acetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane
CID 145413255
[4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate
CID 171318009
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide
CID 145413225
2-[4-[2-[(4-amino-4-oxobutanoyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476941
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
(2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium
CID 163916019
2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10418413
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
[4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite
CID 145413237

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide?
The IUPAC name of [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide (CID 145413262) is [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide.
What is the SMILES notation for [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide?
The canonical SMILES for [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide is CCC(C)CC(=O)NCCCCCC(N)=O.CCCCCC(=O)NC(Cc1ccc(OC(=O)CN2CCN(C)CC2)cc1)C(N)=O.
What is the InChIKey of [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide?
The InChIKey is CXIWWVVSVPGMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4.C12H24N2O2/c1-3-4-5-6-20(27)24-19(22(23)29)15-17-7-9-18(10-8-17)30-21(28)16-26-13-11-25(2)12-14-26;1-3-10(2)9-12(16)14-8-6-4-5-7-11(13)15/h7-10,19H,3-6,11-16H2,1-2H3,(H2,23,29)(H,24,27);10H,3-9H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide?
[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide has a molecular weight of 646.87 g/mol, XLogP of 2.52, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide is sourced from PubChem (CID 145413262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).