2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate

C28H34N6O8 — CID 58680213

IUPAC2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate
SMILESCCC(COC(=O)[C@H](N)CCC(N)=O)OC(=O)NCc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1
InChIInChI=1S/C28H34N6O8/c1-3-20(15-40-26(36)22(29)9-10-25(30)35)42-28(38)32-13-17-5-4-6-18(11-17)33-27(37)34-19-7-8-21(23(12-19)39-2)24-14-31-16-41-24/h4-8,11-12,14,16,20,22H,3,9-10,13,15,29H2,1-2H3,(H2,30,35)(H,32,38)(H2,33,34,37)/t20?,22-/m1/s1
InChIKeyVFIGOBOVWKKWHK-LWMIZPGFSA-N
MW582.61 g/mol
LogP3.13
Rot. Bonds14

About 2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate

2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate (PubChem CID 58680213) has the molecular formula C28H34N6O8 and a molecular weight of 582.61 g/mol. Its IUPAC name is 2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate.

Molecular Properties

Compound Name2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate
PubChem CID58680213
Molecular FormulaC28H34N6O8
Molecular Weight582.61 g/mol
Exact Mass582.24
IUPAC Name2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate
SMILESCCC(COC(=O)[C@H](N)CCC(N)=O)OC(=O)NCc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1
InChIInChI=1S/C28H34N6O8/c1-3-20(15-40-26(36)22(29)9-10-25(30)35)42-28(38)32-13-17-5-4-6-18(11-17)33-27(37)34-19-7-8-21(23(12-19)39-2)24-14-31-16-41-24/h4-8,11-12,14,16,20,22H,3,9-10,13,15,29H2,1-2H3,(H2,30,35)(H,32,38)(H2,33,34,37)/t20?,22-/m1/s1
InChIKeyVFIGOBOVWKKWHK-LWMIZPGFSA-N
XLogP3.13
TPSA210.13 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate with MolForge

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Related Compounds

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] acetate
CID 10074535
[(2R)-2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl] (2R)-2-amino-3-methylbutanoate
CID 59924986
[(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
1-aminobutan-2-yl N-[[3-[[3-methyl-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 23546200
[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
1-hydroxybutan-2-yl N-[[3-[[3-methyl-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 18343082
[(2R)-1-hydroxybutan-2-yl] N-[[3-[[3-methyl-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 59925007
[(1R)-2-(diethylamino)-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 59924995
(1-phenyl-3-pyrrolidin-1-ylpropyl) N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 10076722
[(2R)-3-cyano-2-(dimethylamino)propyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 59925009
[2-[ethyl(propyl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 18343125

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate?
The IUPAC name of 2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate (CID 58680213) is 2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate.
What is the SMILES notation for 2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate?
The canonical SMILES for 2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate is CCC(COC(=O)[C@H](N)CCC(N)=O)OC(=O)NCc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1.
What is the InChIKey of 2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate?
The InChIKey is VFIGOBOVWKKWHK-LWMIZPGFSA-N. The full InChI is InChI=1S/C28H34N6O8/c1-3-20(15-40-26(36)22(29)9-10-25(30)35)42-28(38)32-13-17-5-4-6-18(11-17)33-27(37)34-19-7-8-21(23(12-19)39-2)24-14-31-16-41-24/h4-8,11-12,14,16,20,22H,3,9-10,13,15,29H2,1-2H3,(H2,30,35)(H,32,38)(H2,33,34,37)/t20?,22-/m1/s1.
What are the key properties of 2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate?
2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate has a molecular weight of 582.61 g/mol, XLogP of 3.13, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methylcarbamoyloxy]butyl (2R)-2,5-diamino-5-oxopentanoate is sourced from PubChem (CID 58680213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).