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

C21H30N4O3 — CID 10960024

IUPACN-[(2S)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-1-oxohexan-2-yl]morpholine-4-carboxamide
SMILESCCCC[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)CCc1ccccc1
InChIInChI=1S/C21H30N4O3/c1-2-3-9-19(24-21(27)25-12-14-28-15-13-25)20(26)23-18(16-22)11-10-17-7-5-4-6-8-17/h4-8,18-19H,2-3,9-15H2,1H3,(H,23,26)(H,24,27)/t18-,19-/m0/s1
InChIKeyJAJVZRYUQUCWCY-OALUTQOASA-N
MW386.50 g/mol
LogP2.23
Rot. Bonds9

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

N-[(2S)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-1-oxohexan-2-yl]morpholine-4-carboxamide (PubChem CID 10960024) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-1-oxohexan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-1-oxohexan-2-yl]morpholine-4-carboxamide
PubChem CID10960024
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-[(2S)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-1-oxohexan-2-yl]morpholine-4-carboxamide
SMILESCCCC[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)CCc1ccccc1
InChIInChI=1S/C21H30N4O3/c1-2-3-9-19(24-21(27)25-12-14-28-15-13-25)20(26)23-18(16-22)11-10-17-7-5-4-6-8-17/h4-8,18-19H,2-3,9-15H2,1H3,(H,23,26)(H,24,27)/t18-,19-/m0/s1
InChIKeyJAJVZRYUQUCWCY-OALUTQOASA-N
XLogP2.23
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.23
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)-1-cyano-3-phenylpropyl]amino]-1-oxohexan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-1-oxohexan-2-yl]morpholine-4-carboxamide (CID 10960024) is N-[(2S)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-1-oxohexan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-1-oxohexan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-1-oxohexan-2-yl]morpholine-4-carboxamide is CCCC[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)CCc1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-1-oxohexan-2-yl]morpholine-4-carboxamide?
The InChIKey is JAJVZRYUQUCWCY-OALUTQOASA-N. The full InChI is InChI=1S/C21H30N4O3/c1-2-3-9-19(24-21(27)25-12-14-28-15-13-25)20(26)23-18(16-22)11-10-17-7-5-4-6-8-17/h4-8,18-19H,2-3,9-15H2,1H3,(H,23,26)(H,24,27)/t18-,19-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-1-oxohexan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-1-oxohexan-2-yl]morpholine-4-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-1-oxohexan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 10960024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).