N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide

C33H31FN6O3 — CID 156907378

IUPACN-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccccc2)c2cccc(F)c2)cc1
InChIInChI=1S/C33H31FN6O3/c1-22(2)32(42)36-26-15-17-27(18-16-26)40(30(41)21-39-29-14-7-6-13-28(29)37-38-39)31(24-11-8-12-25(34)19-24)33(43)35-20-23-9-4-3-5-10-23/h3-19,22,31H,20-21H2,1-2H3,(H,35,43)(H,36,42)/t31-/m0/s1
InChIKeyPGBBZORGQALHAL-HKBQPEDESA-N
MW578.65 g/mol
LogP5.26
Rot. Bonds10

About N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide

N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide (PubChem CID 156907378) has the molecular formula C33H31FN6O3 and a molecular weight of 578.65 g/mol. Its IUPAC name is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
PubChem CID156907378
Molecular FormulaC33H31FN6O3
Molecular Weight578.65 g/mol
Exact Mass578.24
IUPAC NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccccc2)c2cccc(F)c2)cc1
InChIInChI=1S/C33H31FN6O3/c1-22(2)32(42)36-26-15-17-27(18-16-26)40(30(41)21-39-29-14-7-6-13-28(29)37-38-39)31(24-11-8-12-25(34)19-24)33(43)35-20-23-9-4-3-5-10-23/h3-19,22,31H,20-21H2,1-2H3,(H,35,43)(H,36,42)/t31-/m0/s1
InChIKeyPGBBZORGQALHAL-HKBQPEDESA-N
XLogP5.26
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 156907376
CID 156907376
CID 733623
CID 733623
CID 1469544
CID 1469544
CID 1469608
CID 1469608
CID 3198502
CID 3198502
CID 3212034
CID 3212034
CID 9117474
CID 9117474
CID 54585462
CID 54585462
CID 49849272
CID 49849272
CID 132058192
CID 132058192
CID 165139382
CID 165139382
CID 169551317
CID 169551317

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide (CID 156907378) is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccccc2)c2cccc(F)c2)cc1.
What is the InChIKey of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide?
The InChIKey is PGBBZORGQALHAL-HKBQPEDESA-N. The full InChI is InChI=1S/C33H31FN6O3/c1-22(2)32(42)36-26-15-17-27(18-16-26)40(30(41)21-39-29-14-7-6-13-28(29)37-38-39)31(24-11-8-12-25(34)19-24)33(43)35-20-23-9-4-3-5-10-23/h3-19,22,31H,20-21H2,1-2H3,(H,35,43)(H,36,42)/t31-/m0/s1.
What are the key properties of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide?
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide has a molecular weight of 578.65 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(3-fluorophenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 156907378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).