(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide

C46H63F3N8O3 — CID 169190165

IUPAC(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(CCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc5ccccc5)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C46H63F3N8O3/c1-30(2)27-41(53-45(60)42(58)40(50)28-34-15-10-9-11-16-34)44(59)51-21-12-7-6-8-13-22-56-23-25-57(26-24-56)35-19-20-37-33(5)54-55-43(38(37)29-35)52-32(4)36-17-14-18-39(31(36)3)46(47,48)49/h9-11,14-20,29-30,32,40-42,58H,6-8,12-13,21-28,50H2,1-5H3,(H,51,59)(H,52,55)(H,53,60)/t32-,40-,41+,42+/m1/s1
InChIKeyFUGVZBVAWADEPV-WJZYWIHWSA-N
MW833.06 g/mol
LogP7.09
Rot. Bonds20

About (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide (PubChem CID 169190165) has the molecular formula C46H63F3N8O3 and a molecular weight of 833.06 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide
PubChem CID169190165
Molecular FormulaC46H63F3N8O3
Molecular Weight833.06 g/mol
Exact Mass832.50
IUPAC Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(CCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc5ccccc5)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C46H63F3N8O3/c1-30(2)27-41(53-45(60)42(58)40(50)28-34-15-10-9-11-16-34)44(59)51-21-12-7-6-8-13-22-56-23-25-57(26-24-56)35-19-20-37-33(5)54-55-43(38(37)29-35)52-32(4)36-17-14-18-39(31(36)3)46(47,48)49/h9-11,14-20,29-30,32,40-42,58H,6-8,12-13,21-28,50H2,1-5H3,(H,51,59)(H,52,55)(H,53,60)/t32-,40-,41+,42+/m1/s1
InChIKeyFUGVZBVAWADEPV-WJZYWIHWSA-N
XLogP7.09
TPSA148.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.06
LogP ≤ 57.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide?
The IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide (CID 169190165) is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(CCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc5ccccc5)CC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide?
The InChIKey is FUGVZBVAWADEPV-WJZYWIHWSA-N. The full InChI is InChI=1S/C46H63F3N8O3/c1-30(2)27-41(53-45(60)42(58)40(50)28-34-15-10-9-11-16-34)44(59)51-21-12-7-6-8-13-22-56-23-25-57(26-24-56)35-19-20-37-33(5)54-55-43(38(37)29-35)52-32(4)36-17-14-18-39(31(36)3)46(47,48)49/h9-11,14-20,29-30,32,40-42,58H,6-8,12-13,21-28,50H2,1-5H3,(H,51,59)(H,52,55)(H,53,60)/t32-,40-,41+,42+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide?
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide has a molecular weight of 833.06 g/mol, XLogP of 7.09, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methyl-N-[7-[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]heptyl]pentanamide is sourced from PubChem (CID 169190165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).