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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Launch Full Analysis

Related Compounds

cyclo(L-leucyl-L-phenylalanyl)
CID 7076347
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CID 5287870
Morpholine-4-carboxylic acid [1-(1-cyano-3-phenyl-propylcarbamoyl)-3,3-dimethyl-butyl]-amide
CID 9822322
N-[(2S)-1-[[(1S)-1-cyano-3-phenylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 10002592
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CID 88076400
(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide
CID 138520730
acs.jmedchem.1c00409_ST.194
CID 134131203
(2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide
CID 157049309
[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
CID 10271738
Morpholine-4-carboxylic acid {1-[(cyano-phenyl-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-amide
CID 11069367
PhPr-Gly-D-Phe-D-Leu-D-Lys-morpholide
CID 162660473
PhEt-Gly-D-Phe-D-Leu-D-Lys-morpholide
CID 162663182

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).