[(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate

C25H28N6O5 — CID 59925009

IUPAC[(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
SMILESCOc1cc(NC(=O)Nc2cccc(CNC(=O)OC[C@@H](CC#N)N(C)C)c2)ccc1-c1cnco1
InChIInChI=1S/C25H28N6O5/c1-31(2)20(9-10-26)15-35-25(33)28-13-17-5-4-6-18(11-17)29-24(32)30-19-7-8-21(22(12-19)34-3)23-14-27-16-36-23/h4-8,11-12,14,16,20H,9,13,15H2,1-3H3,(H,28,33)(H2,29,30,32)/t20-/m1/s1
InChIKeyNWSAYZZBBQQMDM-HXUWFJFHSA-N
MW492.54 g/mol
LogP4.06
Rot. Bonds10

About [(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate

[(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate (PubChem CID 59925009) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 g/mol. Its IUPAC name is [(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate.

Molecular Properties

Compound Name[(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
PubChem CID59925009
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC Name[(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
SMILESCOc1cc(NC(=O)Nc2cccc(CNC(=O)OC[C@@H](CC#N)N(C)C)c2)ccc1-c1cnco1
InChIInChI=1S/C25H28N6O5/c1-31(2)20(9-10-26)15-35-25(33)28-13-17-5-4-6-18(11-17)29-24(32)30-19-7-8-21(22(12-19)34-3)23-14-27-16-36-23/h4-8,11-12,14,16,20H,9,13,15H2,1-3H3,(H,28,33)(H2,29,30,32)/t20-/m1/s1
InChIKeyNWSAYZZBBQQMDM-HXUWFJFHSA-N
XLogP4.06
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[1-cyano-3-[ethyl(methyl)amino]propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 71063366
[(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] acetate
CID 10074535
1-carbamoyloxybutan-2-yl N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 18343102
[(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate
CID 59924986
cyclohexyl N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 91800673
[(1R)-2-(diethylamino)-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 59924995
[2-[ethyl(propyl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 18343125
2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate
CID 58680213
[(2R)-1-[(3R)-3,5-diamino-5-oxopentan-2-yl]oxybutan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 58644817
ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 91572160
[1-[2-cyanoethyl(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 11764771
[2-[2-methylpropyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 18343126

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?
The IUPAC name of [(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate (CID 59925009) is [(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate.
What is the SMILES notation for [(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?
The canonical SMILES for [(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate is COc1cc(NC(=O)Nc2cccc(CNC(=O)OC[C@@H](CC#N)N(C)C)c2)ccc1-c1cnco1.
What is the InChIKey of [(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?
The InChIKey is NWSAYZZBBQQMDM-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28N6O5/c1-31(2)20(9-10-26)15-35-25(33)28-13-17-5-4-6-18(11-17)29-24(32)30-19-7-8-21(22(12-19)34-3)23-14-27-16-36-23/h4-8,11-12,14,16,20H,9,13,15H2,1-3H3,(H,28,33)(H2,29,30,32)/t20-/m1/s1.
What are the key properties of [(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?
[(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate has a molecular weight of 492.54 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate is sourced from PubChem (CID 59925009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).