(3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide

C26H31F4N3O7S2 — CID 70945458

IUPAC(3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide
SMILESCC[C@H](NC(=O)C(CS(=O)(=O)c1cccc(S(C)(=O)=O)c1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(O)C(=O)NC1CC1
InChIInChI=1S/C26H31F4N3O7S2/c1-3-20(22(34)25(36)31-17-11-12-17)33-24(35)21(32-23(26(28,29)30)15-7-9-16(27)10-8-15)14-42(39,40)19-6-4-5-18(13-19)41(2,37)38/h4-10,13,17,20-23,32,34H,3,11-12,14H2,1-2H3,(H,31,36)(H,33,35)/t20-,21?,22?,23-/m0/s1
InChIKeyOCIIABNTKORTHK-SBOSXTITSA-N
MW637.67 g/mol
LogP1.80
Rot. Bonds13

About (3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide

(3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide (PubChem CID 70945458) has the molecular formula C26H31F4N3O7S2 and a molecular weight of 637.67 g/mol. Its IUPAC name is (3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide.

Molecular Properties

Compound Name(3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide
PubChem CID70945458
Molecular FormulaC26H31F4N3O7S2
Molecular Weight637.67 g/mol
Exact Mass637.15
IUPAC Name(3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide
SMILESCC[C@H](NC(=O)C(CS(=O)(=O)c1cccc(S(C)(=O)=O)c1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(O)C(=O)NC1CC1
InChIInChI=1S/C26H31F4N3O7S2/c1-3-20(22(34)25(36)31-17-11-12-17)33-24(35)21(32-23(26(28,29)30)15-7-9-16(27)10-8-15)14-42(39,40)19-6-4-5-18(13-19)41(2,37)38/h4-10,13,17,20-23,32,34H,3,11-12,14H2,1-2H3,(H,31,36)(H,33,35)/t20-,21?,22?,23-/m0/s1
InChIKeyOCIIABNTKORTHK-SBOSXTITSA-N
XLogP1.80
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.67
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide?
The IUPAC name of (3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide (CID 70945458) is (3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide.
What is the SMILES notation for (3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide?
The canonical SMILES for (3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide is CC[C@H](NC(=O)C(CS(=O)(=O)c1cccc(S(C)(=O)=O)c1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(O)C(=O)NC1CC1.
What is the InChIKey of (3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide?
The InChIKey is OCIIABNTKORTHK-SBOSXTITSA-N. The full InChI is InChI=1S/C26H31F4N3O7S2/c1-3-20(22(34)25(36)31-17-11-12-17)33-24(35)21(32-23(26(28,29)30)15-7-9-16(27)10-8-15)14-42(39,40)19-6-4-5-18(13-19)41(2,37)38/h4-10,13,17,20-23,32,34H,3,11-12,14H2,1-2H3,(H,31,36)(H,33,35)/t20-,21?,22?,23-/m0/s1.
What are the key properties of (3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide?
(3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide has a molecular weight of 637.67 g/mol, XLogP of 1.80, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopropyl-2-hydroxy-3-[[3-(3-methylsulfonylphenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]pentanamide is sourced from PubChem (CID 70945458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).