(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide

C24H31ClN4O4 — CID 156653864

IUPAC(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESCCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@H](C)NC(=O)[C@H](N)CCc1ccccc1
InChIInChI=1S/C24H31ClN4O4/c1-3-27-22(30)15-33-21-12-10-19(25)13-18(21)14-28-23(31)16(2)29-24(32)20(26)11-9-17-7-5-4-6-8-17/h4-8,10,12-13,16,20H,3,9,11,14-15,26H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)/t16-,20+/m0/s1
InChIKeyHXLHHXFLERPCDF-OXJNMPFZSA-N
MW474.99 g/mol
LogP1.94
Rot. Bonds12

About (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide

(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide (PubChem CID 156653864) has the molecular formula C24H31ClN4O4 and a molecular weight of 474.99 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
PubChem CID156653864
Molecular FormulaC24H31ClN4O4
Molecular Weight474.99 g/mol
Exact Mass474.20
IUPAC Name(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESCCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@H](C)NC(=O)[C@H](N)CCc1ccccc1
InChIInChI=1S/C24H31ClN4O4/c1-3-27-22(30)15-33-21-12-10-19(25)13-18(21)14-28-23(31)16(2)29-24(32)20(26)11-9-17-7-5-4-6-8-17/h4-8,10,12-13,16,20H,3,9,11,14-15,26H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)/t16-,20+/m0/s1
InChIKeyHXLHHXFLERPCDF-OXJNMPFZSA-N
XLogP1.94
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-benzyl-4-chlorophenoxy)-N-ethylacetamide
CID 9292846
N-[1-[(5-chloro-2-ethoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;N-ethylformamide
CID 156851532
(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 147930560
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]-N-ethylacetamide
CID 63058398
2-[2-(1-aminoethyl)-4-chlorophenoxy]-N-ethylacetamide
CID 55031256
2-(2-bromo-4-chlorophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 4217698
benzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55940762
(2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
CID 156653750
2-(2-acetyl-4-chlorophenoxy)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7167774
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-N-ethylpropanamide
CID 24683076
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 20988918

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide (CID 156653864) is (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide is CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@H](C)NC(=O)[C@H](N)CCc1ccccc1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The InChIKey is HXLHHXFLERPCDF-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H31ClN4O4/c1-3-27-22(30)15-33-21-12-10-19(25)13-18(21)14-28-23(31)16(2)29-24(32)20(26)11-9-17-7-5-4-6-8-17/h4-8,10,12-13,16,20H,3,9,11,14-15,26H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)/t16-,20+/m0/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide has a molecular weight of 474.99 g/mol, XLogP of 1.94, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 156653864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).