butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C33H50N6O6 — CID 67652006

IUPACbutyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCCCCOC(=O)NC(COCc1ccccc1)C(=O)NCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C33H50N6O6/c1-4-5-22-45-32(42)36-27(24-44-23-26-18-14-13-15-19-26)30(40)34-20-16-11-9-7-6-8-10-12-17-21-39-31(41)28-29(35-25-37(28)2)38(3)33(39)43/h13-15,18-19,25,27H,4-12,16-17,20-24H2,1-3H3,(H,34,40)(H,36,42)
InChIKeyYYCFPWJOLWISDW-UHFFFAOYSA-N
MW626.80 g/mol
LogP4.17
Rot. Bonds21

About butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 67652006) has the molecular formula C33H50N6O6 and a molecular weight of 626.80 g/mol. Its IUPAC name is butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
PubChem CID67652006
Molecular FormulaC33H50N6O6
Molecular Weight626.80 g/mol
Exact Mass626.38
IUPAC Namebutyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCCCCOC(=O)NC(COCc1ccccc1)C(=O)NCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C33H50N6O6/c1-4-5-22-45-32(42)36-27(24-44-23-26-18-14-13-15-19-26)30(40)34-20-16-11-9-7-6-8-10-12-17-21-39-31(41)28-29(35-25-37(28)2)38(3)33(39)43/h13-15,18-19,25,27H,4-12,16-17,20-24H2,1-3H3,(H,34,40)(H,36,42)
InChIKeyYYCFPWJOLWISDW-UHFFFAOYSA-N
XLogP4.17
TPSA138.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.80
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 54079205
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate
CID 42984471
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione
CID 18944960
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 154174612
butyl N-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]carbamate
CID 156757449
N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 30746776
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 67652006) is butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is CCCCOC(=O)NC(COCc1ccccc1)C(=O)NCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is YYCFPWJOLWISDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N6O6/c1-4-5-22-45-32(42)36-27(24-44-23-26-18-14-13-15-19-26)30(40)34-20-16-11-9-7-6-8-10-12-17-21-39-31(41)28-29(35-25-37(28)2)38(3)33(39)43/h13-15,18-19,25,27H,4-12,16-17,20-24H2,1-3H3,(H,34,40)(H,36,42).
What are the key properties of butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 626.80 g/mol, XLogP of 4.17, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 67652006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).