N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide

C29H35N7O3 — CID 154732769

IUPACN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccn(C)c2)cc1
InChIInChI=1S/C29H35N7O3/c1-19(2)27(38)30-21-11-13-22(14-12-21)36(25(37)18-35-24-10-8-7-9-23(24)32-33-35)26(20-15-16-34(6)17-20)28(39)31-29(3,4)5/h7-17,19,26H,18H2,1-6H3,(H,30,38)(H,31,39)
InChIKeyWPRVPGYUYHNTCD-UHFFFAOYSA-N
MW529.65 g/mol
LogP4.05
Rot. Bonds8

About N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide

N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide (PubChem CID 154732769) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
PubChem CID154732769
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccn(C)c2)cc1
InChIInChI=1S/C29H35N7O3/c1-19(2)27(38)30-21-11-13-22(14-12-21)36(25(37)18-35-24-10-8-7-9-23(24)32-33-35)26(20-15-16-34(6)17-20)28(39)31-29(3,4)5/h7-17,19,26H,18H2,1-6H3,(H,30,38)(H,31,39)
InChIKeyWPRVPGYUYHNTCD-UHFFFAOYSA-N
XLogP4.05
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide (CID 154732769) is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccn(C)c2)cc1.
What is the InChIKey of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide?
The InChIKey is WPRVPGYUYHNTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-19(2)27(38)30-21-11-13-22(14-12-21)36(25(37)18-35-24-10-8-7-9-23(24)32-33-35)26(20-15-16-34(6)17-20)28(39)31-29(3,4)5/h7-17,19,26H,18H2,1-6H3,(H,30,38)(H,31,39).
What are the key properties of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide?
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide has a molecular weight of 529.65 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 154732769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).