(3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide

C23H37N5O4 — CID 126629921

IUPAC(3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@@H](c2cccc(O)c2)C(C)C)N1
InChIInChI=1S/C23H37N5O4/c1-13(2)19(24)22(31)25-15(5)23(32)28-11-7-10-18(27-28)21(30)26-20(14(3)4)16-8-6-9-17(29)12-16/h6,8-9,12-15,18-20,27,29H,7,10-11,24H2,1-5H3,(H,25,31)(H,26,30)/t15-,18-,19-,20+/m0/s1
InChIKeyOHHWDTKNIZNGPF-MVJPYGJCSA-N
MW447.58 g/mol
LogP1.19
Rot. Bonds8

About (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide

(3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide (PubChem CID 126629921) has the molecular formula C23H37N5O4 and a molecular weight of 447.58 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide
PubChem CID126629921
Molecular FormulaC23H37N5O4
Molecular Weight447.58 g/mol
Exact Mass447.28
IUPAC Name(3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@@H](c2cccc(O)c2)C(C)C)N1
InChIInChI=1S/C23H37N5O4/c1-13(2)19(24)22(31)25-15(5)23(32)28-11-7-10-18(27-28)21(30)26-20(14(3)4)16-8-6-9-17(29)12-16/h6,8-9,12-15,18-20,27,29H,7,10-11,24H2,1-5H3,(H,25,31)(H,26,30)/t15-,18-,19-,20+/m0/s1
InChIKeyOHHWDTKNIZNGPF-MVJPYGJCSA-N
XLogP1.19
TPSA136.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide with MolForge

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Related Compounds

ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134185293
(3S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanimidoyl]-N-[(1R)-1-(3-ethenylphenyl)ethyl]diazinane-3-carboxamide
CID 163840540
2-methylpropyl 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 123165659
(2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 61153949
(3S)-1-[(2S)-2-[[(2S)-2-cyclopropyl-2-hydroxyacetyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide
CID 146244894
(2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide
CID 121479790
methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 163607557
methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
CID 163448272
(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-cyclobutyl-2-hydroxyacetyl]amino]propanoyl]diazinane-3-carboxamide
CID 86706103
1-[2-[(2-ethyl-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
CID 123928346
2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide
CID 123198028
1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123393415

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide?
The IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide (CID 126629921) is (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide?
The canonical SMILES for (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@@H](c2cccc(O)c2)C(C)C)N1.
What is the InChIKey of (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide?
The InChIKey is OHHWDTKNIZNGPF-MVJPYGJCSA-N. The full InChI is InChI=1S/C23H37N5O4/c1-13(2)19(24)22(31)25-15(5)23(32)28-11-7-10-18(27-28)21(30)26-20(14(3)4)16-8-6-9-17(29)12-16/h6,8-9,12-15,18-20,27,29H,7,10-11,24H2,1-5H3,(H,25,31)(H,26,30)/t15-,18-,19-,20+/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide?
(3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 1.19, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide is sourced from PubChem (CID 126629921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).