[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

C34H56N6O6 — CID 156688455

IUPAC[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
SMILESCCCCCC(=O)NC(Cc1ccc(OC(=O)CN2CCN(C)CC2)cc1)C(=O)NC(C(=O)NCCCCCC(N)=O)C(C)CC
InChIInChI=1S/C34H56N6O6/c1-5-7-9-13-30(42)37-28(33(44)38-32(25(3)6-2)34(45)36-18-11-8-10-12-29(35)41)23-26-14-16-27(17-15-26)46-31(43)24-40-21-19-39(4)20-22-40/h14-17,25,28,32H,5-13,18-24H2,1-4H3,(H2,35,41)(H,36,45)(H,37,42)(H,38,44)
InChIKeyOEZZFRNQVCIOIM-UHFFFAOYSA-N
MW644.86 g/mol
LogP2.14
Rot. Bonds21

About [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

[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 (PubChem CID 156688455) has the molecular formula C34H56N6O6 and a molecular weight of 644.86 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID156688455
Molecular FormulaC34H56N6O6
Molecular Weight644.86 g/mol
Exact Mass644.43
IUPAC Name[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
SMILESCCCCCC(=O)NC(Cc1ccc(OC(=O)CN2CCN(C)CC2)cc1)C(=O)NC(C(=O)NCCCCCC(N)=O)C(C)CC
InChIInChI=1S/C34H56N6O6/c1-5-7-9-13-30(42)37-28(33(44)38-32(25(3)6-2)34(45)36-18-11-8-10-12-29(35)41)23-26-14-16-27(17-15-26)46-31(43)24-40-21-19-39(4)20-22-40/h14-17,25,28,32H,5-13,18-24H2,1-4H3,(H2,35,41)(H,36,45)(H,37,42)(H,38,44)
InChIKeyOEZZFRNQVCIOIM-UHFFFAOYSA-N
XLogP2.14
TPSA163.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.86
LogP ≤ 52.14
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'}

Analyze [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 with MolForge

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Related Compounds

[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate;6-(3-methylpentanoylamino)hexanamide
CID 145413262
[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
[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-morpholin-4-ylacetate;6-(3-methylpentanoylamino)hexanamide
CID 145413257
(2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium
CID 163916019
[4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite
CID 145413237
acetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane
CID 145413255
[4-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate
CID 170568944
(4S)-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 10555812
[4-[3-[[1-[(6-amino-3,5,5-trimethyl-6-oxohexan-3-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate
CID 145413234
2-[4-[2-[(4-amino-4-oxobutanoyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476941
3-methyl-2-(pentanoylamino)-N-tricosylpentanamide
CID 88904969
[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 102128581

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCC(=O)NC(Cc1ccc(OC(=O)CN2CCN(C)CC2)cc1)C(=O)NC(C(=O)NCCCCCC(N)=O)C(C)CC.
What is the InChIKey of [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?
The InChIKey is OEZZFRNQVCIOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N6O6/c1-5-7-9-13-30(42)37-28(33(44)38-32(25(3)6-2)34(45)36-18-11-8-10-12-29(35)41)23-26-14-16-27(17-15-26)46-31(43)24-40-21-19-39(4)20-22-40/h14-17,25,28,32H,5-13,18-24H2,1-4H3,(H2,35,41)(H,36,45)(H,37,42)(H,38,44).
What are the key properties of [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?
[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 has a molecular weight of 644.86 g/mol, XLogP of 2.14, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 156688455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).