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

C29H33N7O3 — CID 154732770

IUPACN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]cyclopropanecarboxamide
SMILESCn1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(=O)C3CC3)cc2)c1
InChIInChI=1S/C29H33N7O3/c1-29(2,3)31-28(39)26(20-15-16-34(4)17-20)36(22-13-11-21(12-14-22)30-27(38)19-9-10-19)25(37)18-35-24-8-6-5-7-23(24)32-33-35/h5-8,11-17,19,26H,9-10,18H2,1-4H3,(H,30,38)(H,31,39)
InChIKeyHBHBWMGZJMFFDQ-UHFFFAOYSA-N
MW527.63 g/mol
LogP3.81
Rot. Bonds8

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

N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 154732770) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 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]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]cyclopropanecarboxamide
PubChem CID154732770
Molecular FormulaC29H33N7O3
Molecular Weight527.63 g/mol
Exact Mass527.26
IUPAC NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]cyclopropanecarboxamide
SMILESCn1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(=O)C3CC3)cc2)c1
InChIInChI=1S/C29H33N7O3/c1-29(2,3)31-28(39)26(20-15-16-34(4)17-20)36(22-13-11-21(12-14-22)30-27(38)19-9-10-19)25(37)18-35-24-8-6-5-7-23(24)32-33-35/h5-8,11-17,19,26H,9-10,18H2,1-4H3,(H,30,38)(H,31,39)
InChIKeyHBHBWMGZJMFFDQ-UHFFFAOYSA-N
XLogP3.81
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-3-yl)acetamide
CID 73352633
(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide
CID 91826025
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide
CID 3197969
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
CID 25457150
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98091699
(2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98103303
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
CID 40581278
(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 1152828
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 25457383
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(furan-2-yl)acetamide
CID 3181874
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 25457435
(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 40645656

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]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]cyclopropanecarboxamide (CID 154732770) is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]cyclopropanecarboxamide is Cn1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(=O)C3CC3)cc2)c1.
What is the InChIKey of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is HBHBWMGZJMFFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-29(2,3)31-28(39)26(20-15-16-34(4)17-20)36(22-13-11-21(12-14-22)30-27(38)19-9-10-19)25(37)18-35-24-8-6-5-7-23(24)32-33-35/h5-8,11-17,19,26H,9-10,18H2,1-4H3,(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]cyclopropanecarboxamide?
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 527.63 g/mol, XLogP of 3.81, 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]cyclopropanecarboxamide is sourced from PubChem (CID 154732770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).