3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide

C22H31ClFN3O5S — CID 163582564

IUPAC3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide
SMILESNC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)CS(=O)(=O)Cc1ccccc1)C(=O)C(F)Cl
InChIInChI=1S/C22H31ClFN3O5S/c23-20(24)22(30)27(12-11-19(25)28)26-21(29)18(13-16-7-3-1-4-8-16)15-33(31,32)14-17-9-5-2-6-10-17/h2,5-6,9-10,16,18,20H,1,3-4,7-8,11-15H2,(H2,25,28)(H,26,29)/t18-,20?/m1/s1
InChIKeyGIUCXXKOXLVKEC-QSVWIEALSA-N
MW504.02 g/mol
LogP2.46
Rot. Bonds11

About 3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide

3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide (PubChem CID 163582564) has the molecular formula C22H31ClFN3O5S and a molecular weight of 504.02 g/mol. Its IUPAC name is 3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide.

Molecular Properties

Compound Name3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide
PubChem CID163582564
Molecular FormulaC22H31ClFN3O5S
Molecular Weight504.02 g/mol
Exact Mass503.17
IUPAC Name3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide
SMILESNC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)CS(=O)(=O)Cc1ccccc1)C(=O)C(F)Cl
InChIInChI=1S/C22H31ClFN3O5S/c23-20(24)22(30)27(12-11-19(25)28)26-21(29)18(13-16-7-3-1-4-8-16)15-33(31,32)14-17-9-5-2-6-10-17/h2,5-6,9-10,16,18,20H,1,3-4,7-8,11-15H2,(H2,25,28)(H,26,29)/t18-,20?/m1/s1
InChIKeyGIUCXXKOXLVKEC-QSVWIEALSA-N
XLogP2.46
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.02
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 171109174
benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate
CID 162680090
3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide
CID 162739204
2-benzylsulfonyl-1-cyclopentylethanamine
CID 104753906
3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide
CID 163432680
(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid
CID 161370677
3-benzylsulfonylpropanamide;hydrochloride
CID 142652348
2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide
CID 90848894
(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 59364557
2-benzylsulfonyl-N-cycloheptylpropanamide
CID 46589032
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 70044699
(2R)-2-(1-cyclopentylpropan-2-ylamino)-3-phenylpropanoic acid
CID 122037865

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide?
The IUPAC name of 3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide (CID 163582564) is 3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide.
What is the SMILES notation for 3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide?
The canonical SMILES for 3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide is NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)CS(=O)(=O)Cc1ccccc1)C(=O)C(F)Cl.
What is the InChIKey of 3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide?
The InChIKey is GIUCXXKOXLVKEC-QSVWIEALSA-N. The full InChI is InChI=1S/C22H31ClFN3O5S/c23-20(24)22(30)27(12-11-19(25)28)26-21(29)18(13-16-7-3-1-4-8-16)15-33(31,32)14-17-9-5-2-6-10-17/h2,5-6,9-10,16,18,20H,1,3-4,7-8,11-15H2,(H2,25,28)(H,26,29)/t18-,20?/m1/s1.
What are the key properties of 3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide?
3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide has a molecular weight of 504.02 g/mol, XLogP of 2.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide is sourced from PubChem (CID 163582564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).