(2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide

C31H44FN7O6 — CID 169160481

IUPAC(2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide
SMILESCOCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(O)c2nonc2C)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C31H44FN7O6/c1-17(26(34-24(40)16-44-4)31(43)39-13-11-38(3)12-14-39)21-9-10-23(22(32)15-21)33-30(42)28(25(19-5-6-19)20-7-8-20)35-29(41)27-18(2)36-45-37-27/h9-10,15,17,19-20,25-26,28-29,35,41H,5-8,11-14,16H2,1-4H3,(H,33,42)(H,34,40)/t17-,26+,28-,29?/m0/s1
InChIKeyVZFRHAKTVVFRAV-KIAYIJQKSA-N
MW629.73 g/mol
LogP1.55
Rot. Bonds14

About (2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide

(2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide (PubChem CID 169160481) has the molecular formula C31H44FN7O6 and a molecular weight of 629.73 g/mol. Its IUPAC name is (2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide
PubChem CID169160481
Molecular FormulaC31H44FN7O6
Molecular Weight629.73 g/mol
Exact Mass629.33
IUPAC Name(2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide
SMILESCOCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(O)c2nonc2C)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C31H44FN7O6/c1-17(26(34-24(40)16-44-4)31(43)39-13-11-38(3)12-14-39)21-9-10-23(22(32)15-21)33-30(42)28(25(19-5-6-19)20-7-8-20)35-29(41)27-18(2)36-45-37-27/h9-10,15,17,19-20,25-26,28-29,35,41H,5-8,11-14,16H2,1-4H3,(H,33,42)(H,34,40)/t17-,26+,28-,29?/m0/s1
InChIKeyVZFRHAKTVVFRAV-KIAYIJQKSA-N
XLogP1.55
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.73
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide 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)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide?
The IUPAC name of (2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide (CID 169160481) is (2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide?
The canonical SMILES for (2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide is COCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(O)c2nonc2C)C(C2CC2)C2CC2)c(F)c1.
What is the InChIKey of (2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide?
The InChIKey is VZFRHAKTVVFRAV-KIAYIJQKSA-N. The full InChI is InChI=1S/C31H44FN7O6/c1-17(26(34-24(40)16-44-4)31(43)39-13-11-38(3)12-14-39)21-9-10-23(22(32)15-21)33-30(42)28(25(19-5-6-19)20-7-8-20)35-29(41)27-18(2)36-45-37-27/h9-10,15,17,19-20,25-26,28-29,35,41H,5-8,11-14,16H2,1-4H3,(H,33,42)(H,34,40)/t17-,26+,28-,29?/m0/s1.
What are the key properties of (2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide?
(2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide has a molecular weight of 629.73 g/mol, XLogP of 1.55, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dicyclopropyl-N-[2-fluoro-4-[(2S,3R)-3-[(2-methoxyacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-[[hydroxy-(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]propanamide is sourced from PubChem (CID 169160481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).