N-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

C20H27ClN4O3 — CID 57321483

IUPACN-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)Cc1ccccc1Cl
InChIInChI=1S/C20H27ClN4O3/c1-14(2)11-18(24-20(27)25-7-9-28-10-8-25)19(26)23-16(13-22)12-15-5-3-4-6-17(15)21/h3-6,14,16,18H,7-12H2,1-2H3,(H,23,26)(H,24,27)/t16-,18-/m0/s1
InChIKeyQZMBLZKVVHFWLB-WMZOPIPTSA-N
MW406.91 g/mol
LogP2.35
Rot. Bonds7

About N-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (PubChem CID 57321483) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
PubChem CID57321483
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC NameN-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)Cc1ccccc1Cl
InChIInChI=1S/C20H27ClN4O3/c1-14(2)11-18(24-20(27)25-7-9-28-10-8-25)19(26)23-16(13-22)12-15-5-3-4-6-17(15)21/h3-6,14,16,18H,7-12H2,1-2H3,(H,23,26)(H,24,27)/t16-,18-/m0/s1
InChIKeyQZMBLZKVVHFWLB-WMZOPIPTSA-N
XLogP2.35
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (CID 57321483) is N-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)Cc1ccccc1Cl.
What is the InChIKey of N-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The InChIKey is QZMBLZKVVHFWLB-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-14(2)11-18(24-20(27)25-7-9-28-10-8-25)19(26)23-16(13-22)12-15-5-3-4-6-17(15)21/h3-6,14,16,18H,7-12H2,1-2H3,(H,23,26)(H,24,27)/t16-,18-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide has a molecular weight of 406.91 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-2-(2-chlorophenyl)-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 57321483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).