[(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate

C24H28N6O4 — CID 142962642

IUPAC[(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate
SMILESCC[C@H](CC#N)OC(=O)N[C@@H](CNC)c1cccc(NC(=O)Nc2ccc(C#N)c(OC)c2)c1
InChIInChI=1S/C24H28N6O4/c1-4-20(10-11-25)34-24(32)30-21(15-27-2)16-6-5-7-18(12-16)28-23(31)29-19-9-8-17(14-26)22(13-19)33-3/h5-9,12-13,20-21,27H,4,10,15H2,1-3H3,(H,30,32)(H2,28,29,31)/t20-,21+/m1/s1
InChIKeyCNXQKKPEJPJJCT-RTWAWAEBSA-N
MW464.53 g/mol
LogP3.89
Rot. Bonds10

About [(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate

[(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate (PubChem CID 142962642) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is [(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Name[(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate
PubChem CID142962642
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name[(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate
SMILESCC[C@H](CC#N)OC(=O)N[C@@H](CNC)c1cccc(NC(=O)Nc2ccc(C#N)c(OC)c2)c1
InChIInChI=1S/C24H28N6O4/c1-4-20(10-11-25)34-24(32)30-21(15-27-2)16-6-5-7-18(12-16)28-23(31)29-19-9-8-17(14-26)22(13-19)33-3/h5-9,12-13,20-21,27H,4,10,15H2,1-3H3,(H,30,32)(H2,28,29,31)/t20-,21+/m1/s1
InChIKeyCNXQKKPEJPJJCT-RTWAWAEBSA-N
XLogP3.89
TPSA148.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyanobutan-2-yl N-[(1R)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate
CID 59925038
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CID 131635656
[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]methylcarbamic acid;ethane;3-methylpentanenitrile
CID 142907068
1-aminopentan-3-yl N-[(1S)-1-[3-[(4-amino-3-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate
CID 89412892
[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-(3-methoxyphenyl)-3-[(1R)-1-phenylpropyl]urea
CID 100746031
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CID 99790575
2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid
CID 85473077
(2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide
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N-(3-cyano-4-methoxyphenyl)acetamide
CID 5070081
1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate?
The IUPAC name of [(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate (CID 142962642) is [(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate.
What is the SMILES notation for [(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate?
The canonical SMILES for [(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate is CC[C@H](CC#N)OC(=O)N[C@@H](CNC)c1cccc(NC(=O)Nc2ccc(C#N)c(OC)c2)c1.
What is the InChIKey of [(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate?
The InChIKey is CNXQKKPEJPJJCT-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-4-20(10-11-25)34-24(32)30-21(15-27-2)16-6-5-7-18(12-16)28-23(31)29-19-9-8-17(14-26)22(13-19)33-3/h5-9,12-13,20-21,27H,4,10,15H2,1-3H3,(H,30,32)(H2,28,29,31)/t20-,21+/m1/s1.
What are the key properties of [(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate?
[(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate has a molecular weight of 464.53 g/mol, XLogP of 3.89, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-cyanobutan-2-yl] N-[(1R)-1-[3-[(4-cyano-3-methoxyphenyl)carbamoylamino]phenyl]-2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 142962642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).