(2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide

C28H41N5O2 — CID 154964046

IUPAC(2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide
SMILESCC(C)CCC1(c2ccccc2)COCN(CCCCNC(=O)[C@@H](N)Cc2ccccc2)C(N)=N1
InChIInChI=1S/C28H41N5O2/c1-22(2)15-16-28(24-13-7-4-8-14-24)20-35-21-33(27(30)32-28)18-10-9-17-31-26(34)25(29)19-23-11-5-3-6-12-23/h3-8,11-14,22,25H,9-10,15-21,29H2,1-2H3,(H2,30,32)(H,31,34)/t25-,28?/m0/s1
InChIKeyDSOAHEZAEAKGHZ-ALLRNTDFSA-N
MW479.67 g/mol
LogP3.39
Rot. Bonds12

About (2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide

(2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide (PubChem CID 154964046) has the molecular formula C28H41N5O2 and a molecular weight of 479.67 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide
PubChem CID154964046
Molecular FormulaC28H41N5O2
Molecular Weight479.67 g/mol
Exact Mass479.33
IUPAC Name(2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide
SMILESCC(C)CCC1(c2ccccc2)COCN(CCCCNC(=O)[C@@H](N)Cc2ccccc2)C(N)=N1
InChIInChI=1S/C28H41N5O2/c1-22(2)15-16-28(24-13-7-4-8-14-24)20-35-21-33(27(30)32-28)18-10-9-17-31-26(34)25(29)19-23-11-5-3-6-12-23/h3-8,11-14,22,25H,9-10,15-21,29H2,1-2H3,(H2,30,32)(H,31,34)/t25-,28?/m0/s1
InChIKeyDSOAHEZAEAKGHZ-ALLRNTDFSA-N
XLogP3.39
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(5-methylhexyl)-3-phenylpropanamide
CID 81433070
(2S)-2-amino-N-(3-methylbutyl)-3-phenylpropanamide
CID 10399143
2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one
CID 162054517
(2S)-2-amino-N-(8-aminooctyl)-3-phenylpropanamide
CID 134824441
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
2-amino-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 14308256
2-amino-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-phenylpropanamide;dihydrochloride
CID 119840992
(2S)-2-amino-N-[2-(oxan-4-yl)ethyl]-3-phenylpropanamide
CID 119290183
(2S)-2-amino-N-[(3R)-3-hydroxybutyl]-3-phenylpropanamide
CID 97183881
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(5-methylhexyl)propanamide
CID 104905427
(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
CID 103796473
(2S)-2-amino-3-phenyl-N-(5,5,5-trifluoropentyl)propanamide
CID 115519520

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide (CID 154964046) is (2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide is CC(C)CCC1(c2ccccc2)COCN(CCCCNC(=O)[C@@H](N)Cc2ccccc2)C(N)=N1.
What is the InChIKey of (2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide?
The InChIKey is DSOAHEZAEAKGHZ-ALLRNTDFSA-N. The full InChI is InChI=1S/C28H41N5O2/c1-22(2)15-16-28(24-13-7-4-8-14-24)20-35-21-33(27(30)32-28)18-10-9-17-31-26(34)25(29)19-23-11-5-3-6-12-23/h3-8,11-14,22,25H,9-10,15-21,29H2,1-2H3,(H2,30,32)(H,31,34)/t25-,28?/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide?
(2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide has a molecular weight of 479.67 g/mol, XLogP of 3.39, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide is sourced from PubChem (CID 154964046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).