2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate

C37H59Cl3N2O8 — CID 54076469

IUPAC2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate
SMILESCCCCCCCCCCCCC[C@H](CC(=O)OCC(Cl)(Cl)Cl)OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H59Cl3N2O8/c1-5-6-7-8-9-10-11-12-13-14-18-23-30(26-32(43)48-28-37(38,39)40)49-33(44)31(24-19-20-25-41-34(45)50-36(2,3)4)42-35(46)47-27-29-21-16-15-17-22-29/h15-17,21-22,30-31H,5-14,18-20,23-28H2,1-4H3,(H,41,45)(H,42,46)/t30-,31+/m1/s1
InChIKeyMKBGHUMPGMYLMJ-JSOSNVBQSA-N
MW766.24 g/mol
LogP9.89
Rot. Bonds25

About 2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate

2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate (PubChem CID 54076469) has the molecular formula C37H59Cl3N2O8 and a molecular weight of 766.24 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate
PubChem CID54076469
Molecular FormulaC37H59Cl3N2O8
Molecular Weight766.24 g/mol
Exact Mass764.33
IUPAC Name2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate
SMILESCCCCCCCCCCCCC[C@H](CC(=O)OCC(Cl)(Cl)Cl)OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H59Cl3N2O8/c1-5-6-7-8-9-10-11-12-13-14-18-23-30(26-32(43)48-28-37(38,39)40)49-33(44)31(24-19-20-25-41-34(45)50-36(2,3)4)42-35(46)47-27-29-21-16-15-17-22-29/h15-17,21-22,30-31H,5-14,18-20,23-28H2,1-4H3,(H,41,45)(H,42,46)/t30-,31+/m1/s1
InChIKeyMKBGHUMPGMYLMJ-JSOSNVBQSA-N
XLogP9.89
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.24
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 70293400
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2,2-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxymethyl]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 122215981
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 71336676
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
tert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 71294376
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate?
The IUPAC name of 2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate (CID 54076469) is 2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate.
What is the SMILES notation for 2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate?
The canonical SMILES for 2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate is CCCCCCCCCCCCC[C@H](CC(=O)OCC(Cl)(Cl)Cl)OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of 2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate?
The InChIKey is MKBGHUMPGMYLMJ-JSOSNVBQSA-N. The full InChI is InChI=1S/C37H59Cl3N2O8/c1-5-6-7-8-9-10-11-12-13-14-18-23-30(26-32(43)48-28-37(38,39)40)49-33(44)31(24-19-20-25-41-34(45)50-36(2,3)4)42-35(46)47-27-29-21-16-15-17-22-29/h15-17,21-22,30-31H,5-14,18-20,23-28H2,1-4H3,(H,41,45)(H,42,46)/t30-,31+/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate?
2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate has a molecular weight of 766.24 g/mol, XLogP of 9.89, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate is sourced from PubChem (CID 54076469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).