N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide

C21H31N3O4 — CID 10340297

IUPACN-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C=O)CCc1ccccc1
InChIInChI=1S/C21H31N3O4/c1-16(2)14-19(23-21(27)24-10-12-28-13-11-24)20(26)22-18(15-25)9-8-17-6-4-3-5-7-17/h3-7,15-16,18-19H,8-14H2,1-2H3,(H,22,26)(H,23,27)/t18-,19-/m0/s1
InChIKeyXNRCJIGMJOWOAZ-OALUTQOASA-N
MW389.50 g/mol
LogP1.76
Rot. Bonds9

About N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide

N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide (PubChem CID 10340297) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide
PubChem CID10340297
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC NameN-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C=O)CCc1ccccc1
InChIInChI=1S/C21H31N3O4/c1-16(2)14-19(23-21(27)24-10-12-28-13-11-24)20(26)22-18(15-25)9-8-17-6-4-3-5-7-17/h3-7,15-16,18-19H,8-14H2,1-2H3,(H,22,26)(H,23,27)/t18-,19-/m0/s1
InChIKeyXNRCJIGMJOWOAZ-OALUTQOASA-N
XLogP1.76
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide (CID 10340297) is N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide is CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C=O)CCc1ccccc1.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide?
The InChIKey is XNRCJIGMJOWOAZ-OALUTQOASA-N. The full InChI is InChI=1S/C21H31N3O4/c1-16(2)14-19(23-21(27)24-10-12-28-13-11-24)20(26)22-18(15-25)9-8-17-6-4-3-5-7-17/h3-7,15-16,18-19H,8-14H2,1-2H3,(H,22,26)(H,23,27)/t18-,19-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide?
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 10340297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).