(2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

C23H29F4N3O3S — CID 59609050

IUPAC(2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESO=C(NC1CC1)C(O)C1(NC(=O)[C@H](CSCC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C23H29F4N3O3S/c24-15-5-3-14(4-6-15)18(23(25,26)27)29-17(12-34-11-13-1-2-13)20(32)30-22(9-10-22)19(31)21(33)28-16-7-8-16/h3-6,13,16-19,29,31H,1-2,7-12H2,(H,28,33)(H,30,32)/t17-,18-,19?/m0/s1
InChIKeySSFMCKRCGOMOPE-ADUPEVMXSA-N
MW503.56 g/mol
LogP2.82
Rot. Bonds12

About (2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

(2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 59609050) has the molecular formula C23H29F4N3O3S and a molecular weight of 503.56 g/mol. Its IUPAC name is (2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
PubChem CID59609050
Molecular FormulaC23H29F4N3O3S
Molecular Weight503.56 g/mol
Exact Mass503.19
IUPAC Name(2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESO=C(NC1CC1)C(O)C1(NC(=O)[C@H](CSCC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C23H29F4N3O3S/c24-15-5-3-14(4-6-15)18(23(25,26)27)29-17(12-34-11-13-1-2-13)20(32)30-22(9-10-22)19(31)21(33)28-16-7-8-16/h3-6,13,16-19,29,31H,1-2,7-12H2,(H,28,33)(H,30,32)/t17-,18-,19?/m0/s1
InChIKeySSFMCKRCGOMOPE-ADUPEVMXSA-N
XLogP2.82
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide with MolForge

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Related Compounds

3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
CID 70945398
N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide
CID 59609062
(2R)-3-(cyclopropylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol
CID 91222337
(2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide
CID 58350192
N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]-3-(cyclopropylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 76566694
(3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxypentanamide
CID 70945388
(2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide
CID 86673299
N-(1-cyanocyclopropyl)-3-(cyclohexylsulfamoyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 67277630
(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 23626706
3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid
CID 67370039
N-cyclopropyl-2-(4-fluorophenyl)-2-hydroxyacetamide
CID 82126665
(2R)-N-(1-cyanocyclopropyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 11858046

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of (2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 59609050) is (2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for (2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is O=C(NC1CC1)C(O)C1(NC(=O)[C@H](CSCC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.
What is the InChIKey of (2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is SSFMCKRCGOMOPE-ADUPEVMXSA-N. The full InChI is InChI=1S/C23H29F4N3O3S/c24-15-5-3-14(4-6-15)18(23(25,26)27)29-17(12-34-11-13-1-2-13)20(32)30-22(9-10-22)19(31)21(33)28-16-7-8-16/h3-6,13,16-19,29,31H,1-2,7-12H2,(H,28,33)(H,30,32)/t17-,18-,19?/m0/s1.
What are the key properties of (2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
(2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 503.56 g/mol, XLogP of 2.82, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 59609050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).