bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate

C36H56N6O5 — CID 70477417

IUPACbis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate
SMILESCC(C)CC1C(=O)NCCCN1C(=O)[C@@H](N)Cc1ccccc1.CC(C)CC1C(=O)NCCCN1C(=O)[C@@H](N)Cc1ccccc1.O
InChIInChI=1S/2C18H27N3O2.H2O/c2*1-13(2)11-16-17(22)20-9-6-10-21(16)18(23)15(19)12-14-7-4-3-5-8-14;/h2*3-5,7-8,13,15-16H,6,9-12,19H2,1-2H3,(H,20,22);1H2/t2*15-,16?;/m00./s1
InChIKeyHSSUWPDKENKSLE-HCWREZMISA-N
MW652.88 g/mol
LogP1.81
Rot. Bonds10

About bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate

bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate (PubChem CID 70477417) has the molecular formula C36H56N6O5 and a molecular weight of 652.88 g/mol. Its IUPAC name is bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate.

Molecular Properties

Compound Namebis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate
PubChem CID70477417
Molecular FormulaC36H56N6O5
Molecular Weight652.88 g/mol
Exact Mass652.43
IUPAC Namebis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate
SMILESCC(C)CC1C(=O)NCCCN1C(=O)[C@@H](N)Cc1ccccc1.CC(C)CC1C(=O)NCCCN1C(=O)[C@@H](N)Cc1ccccc1.O
InChIInChI=1S/2C18H27N3O2.H2O/c2*1-13(2)11-16-17(22)20-9-6-10-21(16)18(23)15(19)12-14-7-4-3-5-8-14;/h2*3-5,7-8,13,15-16H,6,9-12,19H2,1-2H3,(H,20,22);1H2/t2*15-,16?;/m00./s1
InChIKeyHSSUWPDKENKSLE-HCWREZMISA-N
XLogP1.81
TPSA182.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.88
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid
CID 122020079
4-[(2R)-2-amino-3-phenylpropanoyl]-3-ethylpiperazine-2,6-dione
CID 79026795
4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)piperazin-2-one
CID 141087641
(2R)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107218086
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
2-amino-1-(2-azabicyclo[4.1.0]heptan-2-yl)-3-phenylpropan-1-one
CID 117045939
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 62889985
(2S)-2-amino-3-phenyl-1-(2-propylpiperidin-1-yl)propan-1-one
CID 83053177
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 78985520
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpiperidine-2-carboxamide
CID 61163933

Frequently Asked Questions

What is the IUPAC name of bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate?
The IUPAC name of bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate (CID 70477417) is bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate.
What is the SMILES notation for bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate?
The canonical SMILES for bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate is CC(C)CC1C(=O)NCCCN1C(=O)[C@@H](N)Cc1ccccc1.CC(C)CC1C(=O)NCCCN1C(=O)[C@@H](N)Cc1ccccc1.O.
What is the InChIKey of bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate?
The InChIKey is HSSUWPDKENKSLE-HCWREZMISA-N. The full InChI is InChI=1S/2C18H27N3O2.H2O/c2*1-13(2)11-16-17(22)20-9-6-10-21(16)18(23)15(19)12-14-7-4-3-5-8-14;/h2*3-5,7-8,13,15-16H,6,9-12,19H2,1-2H3,(H,20,22);1H2/t2*15-,16?;/m00./s1.
What are the key properties of bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate?
bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate has a molecular weight of 652.88 g/mol, XLogP of 1.81, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate is sourced from PubChem (CID 70477417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).