benzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate

C42H68N4O14 — CID 158770373

IUPACbenzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate
SMILESC.CC(=O)[O-].CC(C)(C)OC(=O)NCCCCCC(=O)NC(CO)COC(=O)OCc1ccccc1.[NH3+]CCCCCC(=O)NC(CO)COC(=O)OCc1ccccc1
InChIInChI=1S/C22H34N2O7.C17H26N2O5.C2H4O2.CH4/c1-22(2,3)31-20(27)23-13-9-5-8-12-19(26)24-18(14-25)16-30-21(28)29-15-17-10-6-4-7-11-17;18-10-6-2-5-9-16(21)19-15(11-20)13-24-17(22)23-12-14-7-3-1-4-8-14;1-2(3)4;/h4,6-7,10-11,18,25H,5,8-9,12-16H2,1-3H3,(H,23,27)(H,24,26);1,3-4,7-8,15,20H,2,5-6,9-13,18H2,(H,19,21);1H3,(H,3,4);1H4
InChIKeyIOKPAUVMLKSSHN-UHFFFAOYSA-N
MW853.02 g/mol
LogP2.91
Rot. Bonds23

About benzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate

benzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate (PubChem CID 158770373) has the molecular formula C42H68N4O14 and a molecular weight of 853.02 g/mol. Its IUPAC name is benzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate.

Molecular Properties

Compound Namebenzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate
PubChem CID158770373
Molecular FormulaC42H68N4O14
Molecular Weight853.02 g/mol
Exact Mass852.47
IUPAC Namebenzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate
SMILESC.CC(=O)[O-].CC(C)(C)OC(=O)NCCCCCC(=O)NC(CO)COC(=O)OCc1ccccc1.[NH3+]CCCCCC(=O)NC(CO)COC(=O)OCc1ccccc1
InChIInChI=1S/C22H34N2O7.C17H26N2O5.C2H4O2.CH4/c1-22(2,3)31-20(27)23-13-9-5-8-12-19(26)24-18(14-25)16-30-21(28)29-15-17-10-6-4-7-11-17;18-10-6-2-5-9-16(21)19-15(11-20)13-24-17(22)23-12-14-7-3-1-4-8-14;1-2(3)4;/h4,6-7,10-11,18,25H,5,8-9,12-16H2,1-3H3,(H,23,27)(H,24,26);1,3-4,7-8,15,20H,2,5-6,9-13,18H2,(H,19,21);1H3,(H,3,4);1H4
InChIKeyIOKPAUVMLKSSHN-UHFFFAOYSA-N
XLogP2.91
TPSA275.82 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.02
LogP ≤ 52.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze benzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate with MolForge

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Related Compounds

tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 158091966
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate
CID 11234845
tert-butyl N-[3-(1,5-diphenylpentan-3-ylamino)-3-oxopropyl]carbamate
CID 130376749
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
CID 170690385

Frequently Asked Questions

What is the IUPAC name of benzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate?
The IUPAC name of benzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate (CID 158770373) is benzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate.
What is the SMILES notation for benzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate?
The canonical SMILES for benzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate is C.CC(=O)[O-].CC(C)(C)OC(=O)NCCCCCC(=O)NC(CO)COC(=O)OCc1ccccc1.[NH3+]CCCCCC(=O)NC(CO)COC(=O)OCc1ccccc1.
What is the InChIKey of benzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate?
The InChIKey is IOKPAUVMLKSSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O7.C17H26N2O5.C2H4O2.CH4/c1-22(2,3)31-20(27)23-13-9-5-8-12-19(26)24-18(14-25)16-30-21(28)29-15-17-10-6-4-7-11-17;18-10-6-2-5-9-16(21)19-15(11-20)13-24-17(22)23-12-14-7-3-1-4-8-14;1-2(3)4;/h4,6-7,10-11,18,25H,5,8-9,12-16H2,1-3H3,(H,23,27)(H,24,26);1,3-4,7-8,15,20H,2,5-6,9-13,18H2,(H,19,21);1H3,(H,3,4);1H4.
What are the key properties of benzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate?
benzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate has a molecular weight of 853.02 g/mol, XLogP of 2.91, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [3-hydroxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propyl] carbonate;[6-[(1-hydroxy-3-phenylmethoxycarbonyloxypropan-2-yl)amino]-6-oxohexyl]azanium;methane;acetate is sourced from PubChem (CID 158770373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).