N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide

C22H33N3O3 — CID 165105516

IUPACN-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide
SMILES[H]/N=C(\N)CCCC[C@H](NC(=O)CCC(C)=O)C(=O)C[C@@H](C)Cc1ccccc1
InChIInChI=1S/C22H33N3O3/c1-16(14-18-8-4-3-5-9-18)15-20(27)19(10-6-7-11-21(23)24)25-22(28)13-12-17(2)26/h3-5,8-9,16,19H,6-7,10-15H2,1-2H3,(H3,23,24)(H,25,28)/t16-,19-/m0/s1
InChIKeyZBBZGZROTOHNGN-LPHOPBHVSA-N
MW387.52 g/mol
LogP3.17
Rot. Bonds14

About N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide

N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide (PubChem CID 165105516) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide.

Molecular Properties

Compound NameN-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide
PubChem CID165105516
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC NameN-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide
SMILES[H]/N=C(\N)CCCC[C@H](NC(=O)CCC(C)=O)C(=O)C[C@@H](C)Cc1ccccc1
InChIInChI=1S/C22H33N3O3/c1-16(14-18-8-4-3-5-9-18)15-20(27)19(10-6-7-11-21(23)24)25-22(28)13-12-17(2)26/h3-5,8-9,16,19H,6-7,10-15H2,1-2H3,(H3,23,24)(H,25,28)/t16-,19-/m0/s1
InChIKeyZBBZGZROTOHNGN-LPHOPBHVSA-N
XLogP3.17
TPSA113.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide
CID 148772507
(4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate
CID 159972665
tert-butyl N-[(2S,5S)-9-(diaminomethylideneamino)-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate
CID 161238944
(2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one
CID 157392358
(2S)-2,5-dimethyl-1-phenyldecan-4-one
CID 58389351
(2R,5S)-5-[[(2S)-2-[[(2R)-7-amino-2-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-7-iminoheptanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-benzyl-9-[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanoylamino]-4-oxononanamide
CID 158177871
methyl 7-amino-7-imino-2-methylheptanoate
CID 58186401
(2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide
CID 177240626
2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid
CID 82012634
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylpent-4-enamide
CID 145273756
(5R)-2,5-dimethyl-6-phenylhexan-3-one;3-methylbutan-2-one
CID 162136934
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide?
The IUPAC name of N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide (CID 165105516) is N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide.
What is the SMILES notation for N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide?
The canonical SMILES for N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide is [H]/N=C(\N)CCCC[C@H](NC(=O)CCC(C)=O)C(=O)C[C@@H](C)Cc1ccccc1.
What is the InChIKey of N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide?
The InChIKey is ZBBZGZROTOHNGN-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-16(14-18-8-4-3-5-9-18)15-20(27)19(10-6-7-11-21(23)24)25-22(28)13-12-17(2)26/h3-5,8-9,16,19H,6-7,10-15H2,1-2H3,(H3,23,24)(H,25,28)/t16-,19-/m0/s1.
What are the key properties of N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide?
N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide has a molecular weight of 387.52 g/mol, XLogP of 3.17, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide is sourced from PubChem (CID 165105516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).