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

C33H32N6O4 — CID 156907377

IUPACN-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C33H32N6O4/c1-22(2)32(42)35-25-14-16-26(17-15-25)39(30(41)21-38-29-11-7-6-10-28(29)36-37-38)31(24-12-18-27(40)19-13-24)33(43)34-20-23-8-4-3-5-9-23/h3-19,22,31,40H,20-21H2,1-2H3,(H,34,43)(H,35,42)/t31-/m0/s1
InChIKeyJXLFQIWEKYHIAM-HKBQPEDESA-N
MW576.66 g/mol
LogP4.82
Rot. Bonds10

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

N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide (PubChem CID 156907377) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
PubChem CID156907377
Molecular FormulaC33H32N6O4
Molecular Weight576.66 g/mol
Exact Mass576.25
IUPAC NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C33H32N6O4/c1-22(2)32(42)35-25-14-16-26(17-15-25)39(30(41)21-38-29-11-7-6-10-28(29)36-37-38)31(24-12-18-27(40)19-13-24)33(43)34-20-23-8-4-3-5-9-23/h3-19,22,31,40H,20-21H2,1-2H3,(H,34,43)(H,35,42)/t31-/m0/s1
InChIKeyJXLFQIWEKYHIAM-HKBQPEDESA-N
XLogP4.82
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide (CID 156907377) is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide?
The InChIKey is JXLFQIWEKYHIAM-HKBQPEDESA-N. The full InChI is InChI=1S/C33H32N6O4/c1-22(2)32(42)35-25-14-16-26(17-15-25)39(30(41)21-38-29-11-7-6-10-28(29)36-37-38)31(24-12-18-27(40)19-13-24)33(43)34-20-23-8-4-3-5-9-23/h3-19,22,31,40H,20-21H2,1-2H3,(H,34,43)(H,35,42)/t31-/m0/s1.
What are the key properties of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide?
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide has a molecular weight of 576.66 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 156907377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).