N-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

C21H30N4O3 — CID 11069103

IUPACN-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]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)CCc1ccccc1
InChIInChI=1S/C21H30N4O3/c1-16(2)14-19(24-21(27)25-10-12-28-13-11-25)20(26)23-18(15-22)9-8-17-6-4-3-5-7-17/h3-7,16,18-19H,8-14H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
InChIKeySLHYVKBXXGRRAI-MOPGFXCFSA-N
MW386.50 g/mol
LogP2.08
Rot. Bonds8

About N-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (PubChem CID 11069103) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
PubChem CID11069103
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]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)CCc1ccccc1
InChIInChI=1S/C21H30N4O3/c1-16(2)14-19(24-21(27)25-10-12-28-13-11-25)20(26)23-18(15-22)9-8-17-6-4-3-5-7-17/h3-7,16,18-19H,8-14H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
InChIKeySLHYVKBXXGRRAI-MOPGFXCFSA-N
XLogP2.08
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (CID 11069103) is N-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]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)CCc1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The InChIKey is SLHYVKBXXGRRAI-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-16(2)14-19(24-21(27)25-10-12-28-13-11-25)20(26)23-18(15-22)9-8-17-6-4-3-5-7-17/h3-7,16,18-19H,8-14H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-cyano-3-phenylpropyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 11069103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).