3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride

C19H29ClN4O4 — CID 11661558

IUPAC3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride
SMILESCN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(O)C(N)CC1CC1)c1ccccc1.Cl
InChIInChI=1S/C19H28N4O4.ClH/c1-23(2)19(27)16(13-6-4-3-5-7-13)22-15(24)11-21-18(26)17(25)14(20)10-12-8-9-12;/h3-7,12,14,16-17,25H,8-11,20H2,1-2H3,(H,21,26)(H,22,24);1H/t14?,16-,17?;/m0./s1
InChIKeyDZSOKANAGLXWML-FPSFNUPFSA-N
MW412.92 g/mol
LogP-0.04
Rot. Bonds9

About 3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride

3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride (PubChem CID 11661558) has the molecular formula C19H29ClN4O4 and a molecular weight of 412.92 g/mol. Its IUPAC name is 3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride
PubChem CID11661558
Molecular FormulaC19H29ClN4O4
Molecular Weight412.92 g/mol
Exact Mass412.19
IUPAC Name3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride
SMILESCN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(O)C(N)CC1CC1)c1ccccc1.Cl
InChIInChI=1S/C19H28N4O4.ClH/c1-23(2)19(27)16(13-6-4-3-5-7-13)22-15(24)11-21-18(26)17(25)14(20)10-12-8-9-12;/h3-7,12,14,16-17,25H,8-11,20H2,1-2H3,(H,21,26)(H,22,24);1H/t14?,16-,17?;/m0./s1
InChIKeyDZSOKANAGLXWML-FPSFNUPFSA-N
XLogP-0.04
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxyheptanamide
CID 59907004
(2S)-2-[[2-(hydroxyamino)acetyl]amino]-N,N-dimethyl-2-phenylacetamide
CID 143355989
2-[(2-formamidoacetyl)amino]-N,N-dimethyl-2-phenylacetamide
CID 143314684
3-amino-2-hydroxy-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide
CID 59979466
N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-1-methylpyrrolidine-2-carboxamide
CID 143361931
N-[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-formamido-2-oxopropanamide
CID 142091069
3-amino-2-hydroxy-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;hydrochloride
CID 159999863
(2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride
CID 160707930
2-amino-N-(1-cyclopropylpropan-2-yl)-2-phenylacetamide;hydrochloride
CID 119324224
tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]carbamate;2-[[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;methane
CID 160791031
(4R)-6-amino-N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-4,5-dihydroxynonanamide
CID 58263305
3-(2-amino-3,3-dimethylbutanoyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 21016392

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride?
The IUPAC name of 3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride (CID 11661558) is 3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride.
What is the SMILES notation for 3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride?
The canonical SMILES for 3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride is CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(O)C(N)CC1CC1)c1ccccc1.Cl.
What is the InChIKey of 3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride?
The InChIKey is DZSOKANAGLXWML-FPSFNUPFSA-N. The full InChI is InChI=1S/C19H28N4O4.ClH/c1-23(2)19(27)16(13-6-4-3-5-7-13)22-15(24)11-21-18(26)17(25)14(20)10-12-8-9-12;/h3-7,12,14,16-17,25H,8-11,20H2,1-2H3,(H,21,26)(H,22,24);1H/t14?,16-,17?;/m0./s1.
What are the key properties of 3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride?
3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride has a molecular weight of 412.92 g/mol, XLogP of -0.04, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride is sourced from PubChem (CID 11661558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).