2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid

C35H44N4O5 — CID 146382015

IUPAC2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid
SMILESCCCCCCCC(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(C)CCNC(=O)O
InChIInChI=1S/C35H44N4O5/c1-3-4-5-6-16-23-31(40)37-30(33(42)39(2)25-24-36-34(43)44)26-32(41)38-35(27-17-10-7-11-18-27,28-19-12-8-13-20-28)29-21-14-9-15-22-29/h7-15,17-22,30,36H,3-6,16,23-26H2,1-2H3,(H,37,40)(H,38,41)(H,43,44)
InChIKeyXRXVZWMFXAYNRS-UHFFFAOYSA-N
MW600.76 g/mol
LogP5.06
Rot. Bonds17

About 2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid

2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid (PubChem CID 146382015) has the molecular formula C35H44N4O5 and a molecular weight of 600.76 g/mol. Its IUPAC name is 2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid
PubChem CID146382015
Molecular FormulaC35H44N4O5
Molecular Weight600.76 g/mol
Exact Mass600.33
IUPAC Name2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid
SMILESCCCCCCCC(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(C)CCNC(=O)O
InChIInChI=1S/C35H44N4O5/c1-3-4-5-6-16-23-31(40)37-30(33(42)39(2)25-24-36-34(43)44)26-32(41)38-35(27-17-10-7-11-18-27,28-19-12-8-13-20-28)29-21-14-9-15-22-29/h7-15,17-22,30,36H,3-6,16,23-26H2,1-2H3,(H,37,40)(H,38,41)(H,43,44)
InChIKeyXRXVZWMFXAYNRS-UHFFFAOYSA-N
XLogP5.06
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid
CID 146381788
tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
CID 159820187
N-tritylpentanamide
CID 71163215
methyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
CID 146381702
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
[1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid
CID 175259532
[(2R)-2-(dodecanoylamino)-2-phenylethyl]carbamic acid
CID 67913525
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid?
The IUPAC name of 2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid (CID 146382015) is 2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid is CCCCCCCC(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(C)CCNC(=O)O.
What is the InChIKey of 2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid?
The InChIKey is XRXVZWMFXAYNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O5/c1-3-4-5-6-16-23-31(40)37-30(33(42)39(2)25-24-36-34(43)44)26-32(41)38-35(27-17-10-7-11-18-27,28-19-12-8-13-20-28)29-21-14-9-15-22-29/h7-15,17-22,30,36H,3-6,16,23-26H2,1-2H3,(H,37,40)(H,38,41)(H,43,44).
What are the key properties of 2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid?
2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid has a molecular weight of 600.76 g/mol, XLogP of 5.06, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid is sourced from PubChem (CID 146382015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).