methane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate

C44H52N6O11 — CID 157293080

IUPACmethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate
SMILESC.C.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.O=C(Nc1cccc(CNC(=O)O[C@H]2CCOC2)c1)Oc1ccccc1
InChIInChI=1S/C23H24N4O6.C19H20N2O5.2CH4/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18;22-18(26-17-9-10-24-13-17)20-12-14-5-4-6-15(11-14)21-19(23)25-16-7-2-1-3-8-16;;/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28);1-8,11,17H,9-10,12-13H2,(H,20,22)(H,21,23);2*1H4/t18-;17-;;/m00../s1
InChIKeyBBALMLIAMGRLQH-HLUWFSQJSA-N
MW840.93 g/mol
LogP8.59
Rot. Bonds12

About methane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate

methane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate (PubChem CID 157293080) has the molecular formula C44H52N6O11 and a molecular weight of 840.93 g/mol. Its IUPAC name is methane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate
PubChem CID157293080
Molecular FormulaC44H52N6O11
Molecular Weight840.93 g/mol
Exact Mass840.37
IUPAC Namemethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate
SMILESC.C.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.O=C(Nc1cccc(CNC(=O)O[C@H]2CCOC2)c1)Oc1ccccc1
InChIInChI=1S/C23H24N4O6.C19H20N2O5.2CH4/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18;22-18(26-17-9-10-24-13-17)20-12-14-5-4-6-15(11-14)21-19(23)25-16-7-2-1-3-8-16;;/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28);1-8,11,17H,9-10,12-13H2,(H,20,22)(H,21,23);2*1H4/t18-;17-;;/m00../s1
InChIKeyBBALMLIAMGRLQH-HLUWFSQJSA-N
XLogP8.59
TPSA209.84 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.93
LogP ≤ 58.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate with MolForge

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Related Compounds

ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 91572160
oxolan-3-yl N-[[3-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]phenyl]methyl]carbamate
CID 22058490
cyclohexyl N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 91800673
cyclopentyl N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;morpholine
CID 142907089
ethoxy-[[2-(1,3-oxazol-5-yl)-5-[[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamoylamino]phenoxy]methyl]phosphinic acid
CID 89245141
oxolan-3-yl N-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]benzoyl]carbamate
CID 155661853
oxolan-3-yl N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate
CID 20604859
[(3S)-oxolan-3-yl] N-[[3-[[3-hydroxy-6-methoxy-3-methyl-5-(1,3-oxazol-5-yl)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]methyl]carbamate
CID 163492198
3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid
CID 160711986
(1-phenyl-3-pyrrolidin-1-ylpropyl) N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 10076722
[(3S)-oxolan-3-yl] N-[(2E,4E)-4-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]-2-methylhepta-2,4,6-trienyl]carbamate
CID 89228093
[(1S)-2-[cyclopropylmethyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 59925018

Frequently Asked Questions

What is the IUPAC name of methane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate?
The IUPAC name of methane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate (CID 157293080) is methane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate.
What is the SMILES notation for methane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate?
The canonical SMILES for methane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate is C.C.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.O=C(Nc1cccc(CNC(=O)O[C@H]2CCOC2)c1)Oc1ccccc1.
What is the InChIKey of methane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate?
The InChIKey is BBALMLIAMGRLQH-HLUWFSQJSA-N. The full InChI is InChI=1S/C23H24N4O6.C19H20N2O5.2CH4/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18;22-18(26-17-9-10-24-13-17)20-12-14-5-4-6-15(11-14)21-19(23)25-16-7-2-1-3-8-16;;/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28);1-8,11,17H,9-10,12-13H2,(H,20,22)(H,21,23);2*1H4/t18-;17-;;/m00../s1.
What are the key properties of methane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate?
methane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate has a molecular weight of 840.93 g/mol, XLogP of 8.59, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;phenyl N-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]carbamate is sourced from PubChem (CID 157293080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).