[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

C20H26N4O4 — CID 8938243

IUPAC[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESC[C@@H](OC(=O)[C@H](Cc1ccccc1)NC(N)=O)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C20H26N4O4/c1-14(17(25)24-20(13-21)10-6-3-7-11-20)28-18(26)16(23-19(22)27)12-15-8-4-2-5-9-15/h2,4-5,8-9,14,16H,3,6-7,10-12H2,1H3,(H,24,25)(H3,22,23,27)/t14-,16+/m1/s1
InChIKeyTWGGRVPEPADREB-ZBFHGGJFSA-N
MW386.45 g/mol
LogP1.54
Rot. Bonds7

About [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (PubChem CID 8938243) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
PubChem CID8938243
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESC[C@@H](OC(=O)[C@H](Cc1ccccc1)NC(N)=O)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C20H26N4O4/c1-14(17(25)24-20(13-21)10-6-3-7-11-20)28-18(26)16(23-19(22)27)12-15-8-4-2-5-9-15/h2,4-5,8-9,14,16H,3,6-7,10-12H2,1H3,(H,24,25)(H3,22,23,27)/t14-,16+/m1/s1
InChIKeyTWGGRVPEPADREB-ZBFHGGJFSA-N
XLogP1.54
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate with MolForge

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Related Compounds

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814385
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937732
N-(1-cyanocyclohexyl)-2-methoxypropanamide
CID 112685947
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937671
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-phenoxyphenoxy)acetate
CID 55509116
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193924
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575420
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 8763963
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 18197171
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937831
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915322

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (CID 8938243) is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is C[C@@H](OC(=O)[C@H](Cc1ccccc1)NC(N)=O)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is TWGGRVPEPADREB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-14(17(25)24-20(13-21)10-6-3-7-11-20)28-18(26)16(23-19(22)27)12-15-8-4-2-5-9-15/h2,4-5,8-9,14,16H,3,6-7,10-12H2,1H3,(H,24,25)(H3,22,23,27)/t14-,16+/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 386.45 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 8938243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).