N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclobutanecarboxamide

C29H32N6O3S — CID 46861523

IUPACN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclobutanecarboxamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)C2CCC2)cc1
InChIInChI=1S/C29H32N6O3S/c1-29(2,3)31-28(38)26(20-15-16-39-18-20)35(25(36)17-34-24-10-5-4-9-23(24)32-33-34)22-13-11-21(12-14-22)30-27(37)19-7-6-8-19/h4-5,9-16,18-19,26H,6-8,17H2,1-3H3,(H,30,37)(H,31,38)
InChIKeyMIUWEMMHFMGNDH-UHFFFAOYSA-N
MW544.68 g/mol
LogP4.92
Rot. Bonds8

About N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclobutanecarboxamide

N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclobutanecarboxamide (PubChem CID 46861523) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclobutanecarboxamide
PubChem CID46861523
Molecular FormulaC29H32N6O3S
Molecular Weight544.68 g/mol
Exact Mass544.23
IUPAC NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclobutanecarboxamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)C2CCC2)cc1
InChIInChI=1S/C29H32N6O3S/c1-29(2,3)31-28(38)26(20-15-16-39-18-20)35(25(36)17-34-24-10-5-4-9-23(24)32-33-34)22-13-11-21(12-14-22)30-27(37)19-7-6-8-19/h4-5,9-16,18-19,26H,6-8,17H2,1-3H3,(H,30,37)(H,31,38)
InChIKeyMIUWEMMHFMGNDH-UHFFFAOYSA-N
XLogP4.92
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.92
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)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclobutanecarboxamide (CID 46861523) is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclobutanecarboxamide is CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)C2CCC2)cc1.
What is the InChIKey of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclobutanecarboxamide?
The InChIKey is MIUWEMMHFMGNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-29(2,3)31-28(38)26(20-15-16-39-18-20)35(25(36)17-34-24-10-5-4-9-23(24)32-33-34)22-13-11-21(12-14-22)30-27(37)19-7-6-8-19/h4-5,9-16,18-19,26H,6-8,17H2,1-3H3,(H,30,37)(H,31,38).
What are the key properties of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclobutanecarboxamide?
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclobutanecarboxamide has a molecular weight of 544.68 g/mol, XLogP of 4.92, 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)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 46861523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).