[(2S)-1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate

C23H38N4O4 — CID 10160083

IUPAC[(2S)-1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
SMILESCC(C)C[C@H](OC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1
InChIInChI=1S/C23H38N4O4/c1-18(2)14-20(31-22(29)27-10-12-30-13-11-27)21(28)25-23(16-24)8-9-26(17-23)15-19-6-4-3-5-7-19/h18-20H,3-15,17H2,1-2H3,(H,25,28)/t20-,23?/m0/s1
InChIKeyGGVCYDZTPRDORD-AJZOCDQUSA-N
MW434.58 g/mol
LogP2.53
Rot. Bonds7

About [(2S)-1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate

[(2S)-1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate (PubChem CID 10160083) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is [(2S)-1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
PubChem CID10160083
Molecular FormulaC23H38N4O4
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC Name[(2S)-1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
SMILESCC(C)C[C@H](OC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1
InChIInChI=1S/C23H38N4O4/c1-18(2)14-20(31-22(29)27-10-12-30-13-11-27)21(28)25-23(16-24)8-9-26(17-23)15-19-6-4-3-5-7-19/h18-20H,3-15,17H2,1-2H3,(H,25,28)/t20-,23?/m0/s1
InChIKeyGGVCYDZTPRDORD-AJZOCDQUSA-N
XLogP2.53
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The IUPAC name of [(2S)-1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate (CID 10160083) is [(2S)-1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [(2S)-1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [(2S)-1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate is CC(C)C[C@H](OC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1.
What is the InChIKey of [(2S)-1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The InChIKey is GGVCYDZTPRDORD-AJZOCDQUSA-N. The full InChI is InChI=1S/C23H38N4O4/c1-18(2)14-20(31-22(29)27-10-12-30-13-11-27)21(28)25-23(16-24)8-9-26(17-23)15-19-6-4-3-5-7-19/h18-20H,3-15,17H2,1-2H3,(H,25,28)/t20-,23?/m0/s1.
What are the key properties of [(2S)-1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
[(2S)-1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 10160083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).