[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

C35H60N6O6 — CID 145413234

IUPAC[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
SMILESCCCCCC(=O)NC(Cc1ccc(OC(=O)NCCN(C)C)cc1)C(=O)NC(C(=O)NC(C)(CC)CC(C)(C)C(N)=O)C(C)CC
InChIInChI=1S/C35H60N6O6/c1-10-13-14-15-28(42)38-27(22-25-16-18-26(19-17-25)47-33(46)37-20-21-41(8)9)30(43)39-29(24(4)11-2)31(44)40-35(7,12-3)23-34(5,6)32(36)45/h16-19,24,27,29H,10-15,20-23H2,1-9H3,(H2,36,45)(H,37,46)(H,38,42)(H,39,43)(H,40,44)
InChIKeyMFHFOAAODNRJOG-UHFFFAOYSA-N
MW660.90 g/mol
LogP3.66
Rot. Bonds21

About [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

[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 (PubChem CID 145413234) has the molecular formula C35H60N6O6 and a molecular weight of 660.90 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID145413234
Molecular FormulaC35H60N6O6
Molecular Weight660.90 g/mol
Exact Mass660.46
IUPAC Name[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
SMILESCCCCCC(=O)NC(Cc1ccc(OC(=O)NCCN(C)C)cc1)C(=O)NC(C(=O)NC(C)(CC)CC(C)(C)C(N)=O)C(C)CC
InChIInChI=1S/C35H60N6O6/c1-10-13-14-15-28(42)38-27(22-25-16-18-26(19-17-25)47-33(46)37-20-21-41(8)9)30(43)39-29(24(4)11-2)31(44)40-35(7,12-3)23-34(5,6)32(36)45/h16-19,24,27,29H,10-15,20-23H2,1-9H3,(H2,36,45)(H,37,46)(H,38,42)(H,39,43)(H,40,44)
InChIKeyMFHFOAAODNRJOG-UHFFFAOYSA-N
XLogP3.66
TPSA171.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.90
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite
CID 145413237
[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
(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-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate
CID 170568944
[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide
CID 145413225
(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
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
acetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane
CID 145413255
2-[4-[2-[(4-amino-4-oxobutanoyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476941
N-[2-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]tetradecanamide
CID 10418748
N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 22951749

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCC(=O)NC(Cc1ccc(OC(=O)NCCN(C)C)cc1)C(=O)NC(C(=O)NC(C)(CC)CC(C)(C)C(N)=O)C(C)CC.
What is the InChIKey of [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?
The InChIKey is MFHFOAAODNRJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N6O6/c1-10-13-14-15-28(42)38-27(22-25-16-18-26(19-17-25)47-33(46)37-20-21-41(8)9)30(43)39-29(24(4)11-2)31(44)40-35(7,12-3)23-34(5,6)32(36)45/h16-19,24,27,29H,10-15,20-23H2,1-9H3,(H2,36,45)(H,37,46)(H,38,42)(H,39,43)(H,40,44).
What are the key properties of [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?
[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 has a molecular weight of 660.90 g/mol, XLogP of 3.66, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 145413234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).