(2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide

C23H37F2N3O4S — CID 10278045

IUPAC(2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CC1
InChIInChI=1S/C23H37F2N3O4S/c1-3-5-19(6-4-2)33(31,32)14-20(26)23(30)28-21(22(29)13-27-18-7-8-18)11-15-9-16(24)12-17(25)10-15/h9-10,12,18-22,27,29H,3-8,11,13-14,26H2,1-2H3,(H,28,30)/t20-,21+,22-/m1/s1
InChIKeyPMESRTOLSARWTB-BHIFYINESA-N
MW489.63 g/mol
LogP1.82
Rot. Bonds15

About (2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide

(2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide (PubChem CID 10278045) has the molecular formula C23H37F2N3O4S and a molecular weight of 489.63 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
PubChem CID10278045
Molecular FormulaC23H37F2N3O4S
Molecular Weight489.63 g/mol
Exact Mass489.25
IUPAC Name(2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CC1
InChIInChI=1S/C23H37F2N3O4S/c1-3-5-19(6-4-2)33(31,32)14-20(26)23(30)28-21(22(29)13-27-18-7-8-18)11-15-9-16(24)12-17(25)10-15/h9-10,12,18-22,27,29H,3-8,11,13-14,26H2,1-2H3,(H,28,30)/t20-,21+,22-/m1/s1
InChIKeyPMESRTOLSARWTB-BHIFYINESA-N
XLogP1.82
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide (CID 10278045) is (2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide is CCCC(CCC)S(=O)(=O)C[C@@H](N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CC1.
What is the InChIKey of (2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide?
The InChIKey is PMESRTOLSARWTB-BHIFYINESA-N. The full InChI is InChI=1S/C23H37F2N3O4S/c1-3-5-19(6-4-2)33(31,32)14-20(26)23(30)28-21(22(29)13-27-18-7-8-18)11-15-9-16(24)12-17(25)10-15/h9-10,12,18-22,27,29H,3-8,11,13-14,26H2,1-2H3,(H,28,30)/t20-,21+,22-/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide?
(2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide has a molecular weight of 489.63 g/mol, XLogP of 1.82, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide is sourced from PubChem (CID 10278045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).