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

C31H35N5O5 — CID 59924995

IUPAC[(1R)-2-(diethylamino)-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
SMILESCCN(CC)C[C@H](OC(=O)NCc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1)c1ccccc1
InChIInChI=1S/C31H35N5O5/c1-4-36(5-2)20-29(23-11-7-6-8-12-23)41-31(38)33-18-22-10-9-13-24(16-22)34-30(37)35-25-14-15-26(27(17-25)39-3)28-19-32-21-40-28/h6-17,19,21,29H,4-5,18,20H2,1-3H3,(H,33,38)(H2,34,35,37)/t29-/m0/s1
InChIKeyGJTIQSIBKXFZSB-LJAQVGFWSA-N
MW557.65 g/mol
LogP6.30
Rot. Bonds12

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

[(1R)-2-(diethylamino)-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate (PubChem CID 59924995) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is [(1R)-2-(diethylamino)-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate.

Molecular Properties

Compound Name[(1R)-2-(diethylamino)-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
PubChem CID59924995
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name[(1R)-2-(diethylamino)-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
SMILESCCN(CC)C[C@H](OC(=O)NCc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1)c1ccccc1
InChIInChI=1S/C31H35N5O5/c1-4-36(5-2)20-29(23-11-7-6-8-12-23)41-31(38)33-18-22-10-9-13-24(16-22)34-30(37)35-25-14-15-26(27(17-25)39-3)28-19-32-21-40-28/h6-17,19,21,29H,4-5,18,20H2,1-3H3,(H,33,38)(H2,34,35,37)/t29-/m0/s1
InChIKeyGJTIQSIBKXFZSB-LJAQVGFWSA-N
XLogP6.30
TPSA117.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[ethyl(propyl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 18343125
[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
[(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
[3-[2-methylpropyl(propan-2-yl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 18343160
(1-phenyl-3-pyrrolidin-1-ylpropyl) N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
CID 10076722
[3-[2-methylpropyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 162333606
[3-[methyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 162322339
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
[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] (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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(diethylamino)-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?
The IUPAC name of [(1R)-2-(diethylamino)-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate (CID 59924995) is [(1R)-2-(diethylamino)-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate.
What is the SMILES notation for [(1R)-2-(diethylamino)-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?
The canonical SMILES for [(1R)-2-(diethylamino)-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate is CCN(CC)C[C@H](OC(=O)NCc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1)c1ccccc1.
What is the InChIKey of [(1R)-2-(diethylamino)-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?
The InChIKey is GJTIQSIBKXFZSB-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-4-36(5-2)20-29(23-11-7-6-8-12-23)41-31(38)33-18-22-10-9-13-24(16-22)34-30(37)35-25-14-15-26(27(17-25)39-3)28-19-32-21-40-28/h6-17,19,21,29H,4-5,18,20H2,1-3H3,(H,33,38)(H2,34,35,37)/t29-/m0/s1.
What are the key properties of [(1R)-2-(diethylamino)-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?
[(1R)-2-(diethylamino)-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate has a molecular weight of 557.65 g/mol, XLogP of 6.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(diethylamino)-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate is sourced from PubChem (CID 59924995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).