[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride

C60H77Cl3N6O14 — CID 157240211

IUPAC[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride
SMILESC.CC(C)(C)OC(=O)N[C@H]1CC2CCC1N2C(=O)OCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1.CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)OCOC(=O)N1C2CCC1[C@@H](N)C2.Cl
InChIInChI=1S/C32H40ClN3O8.C27H32ClN3O6.CH4.ClH/c1-31(2,3)44-29(39)35-25-18-23-12-15-26(25)36(23)30(40)42-19-41-28(38)32(4,5)43-24-13-6-20(7-14-24)16-17-34-27(37)21-8-10-22(33)11-9-21;1-27(2,25(33)35-16-36-26(34)31-20-9-12-23(31)22(29)15-20)37-21-10-3-17(4-11-21)13-14-30-24(32)18-5-7-19(28)8-6-18;;/h6-11,13-14,23,25-26H,12,15-19H2,1-5H3,(H,34,37)(H,35,39);3-8,10-11,20,22-23H,9,12-16,29H2,1-2H3,(H,30,32);1H4;1H/t23?,25-,26?;20?,22-,23?;;/m00../s1
InChIKeyKYXIXIQTOZLHJM-QWGHHYSPSA-N
MW1212.66 g/mol
LogP9.97
Rot. Bonds19

About [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride

[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride (PubChem CID 157240211) has the molecular formula C60H77Cl3N6O14 and a molecular weight of 1212.66 g/mol. Its IUPAC name is [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride.

Molecular Properties

Compound Name[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride
PubChem CID157240211
Molecular FormulaC60H77Cl3N6O14
Molecular Weight1212.66 g/mol
Exact Mass1210.46
IUPAC Name[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride
SMILESC.CC(C)(C)OC(=O)N[C@H]1CC2CCC1N2C(=O)OCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1.CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)OCOC(=O)N1C2CCC1[C@@H](N)C2.Cl
InChIInChI=1S/C32H40ClN3O8.C27H32ClN3O6.CH4.ClH/c1-31(2,3)44-29(39)35-25-18-23-12-15-26(25)36(23)30(40)42-19-41-28(38)32(4,5)43-24-13-6-20(7-14-24)16-17-34-27(37)21-8-10-22(33)11-9-21;1-27(2,25(33)35-16-36-26(34)31-20-9-12-23(31)22(29)15-20)37-21-10-3-17(4-11-21)13-14-30-24(32)18-5-7-19(28)8-6-18;;/h6-11,13-14,23,25-26H,12,15-19H2,1-5H3,(H,34,37)(H,35,39);3-8,10-11,20,22-23H,9,12-16,29H2,1-2H3,(H,30,32);1H4;1H/t23?,25-,26?;20?,22-,23?;;/m00../s1
InChIKeyKYXIXIQTOZLHJM-QWGHHYSPSA-N
XLogP9.97
TPSA252.69 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.66
LogP ≤ 59.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride with MolForge

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Related Compounds

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 139547520
[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 139547785
[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
CID 139547649
[(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 139547470
methyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 125389450
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 139547926
4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane
CID 144618538
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246
2-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride
CID 158461600
S-[2-(4-hydroxyphenyl)-2-oxoethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanethioate
CID 72550649
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7951070
1-[2-[4-[2-[[4-chloro-2-[[[(3R)-1-[1-[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethoxycarbonyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]ethyl]phenoxy]-2-methylpropanoyl]oxyethyl (3R)-3-aminopyrrolidine-1-carboxylate
CID 139547566

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride?
The IUPAC name of [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride (CID 157240211) is [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride.
What is the SMILES notation for [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride?
The canonical SMILES for [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride is C.CC(C)(C)OC(=O)N[C@H]1CC2CCC1N2C(=O)OCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1.CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)OCOC(=O)N1C2CCC1[C@@H](N)C2.Cl.
What is the InChIKey of [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride?
The InChIKey is KYXIXIQTOZLHJM-QWGHHYSPSA-N. The full InChI is InChI=1S/C32H40ClN3O8.C27H32ClN3O6.CH4.ClH/c1-31(2,3)44-29(39)35-25-18-23-12-15-26(25)36(23)30(40)42-19-41-28(38)32(4,5)43-24-13-6-20(7-14-24)16-17-34-27(37)21-8-10-22(33)11-9-21;1-27(2,25(33)35-16-36-26(34)31-20-9-12-23(31)22(29)15-20)37-21-10-3-17(4-11-21)13-14-30-24(32)18-5-7-19(28)8-6-18;;/h6-11,13-14,23,25-26H,12,15-19H2,1-5H3,(H,34,37)(H,35,39);3-8,10-11,20,22-23H,9,12-16,29H2,1-2H3,(H,30,32);1H4;1H/t23?,25-,26?;20?,22-,23?;;/m00../s1.
What are the key properties of [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride?
[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride has a molecular weight of 1212.66 g/mol, XLogP of 9.97, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride is sourced from PubChem (CID 157240211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).