tert-butyl-[2-[[4-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethyl]carbamic acid

C33H33N5O6S — CID 68954800

IUPACtert-butyl-[2-[[4-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethyl]carbamic acid
SMILESCOCOc1ccccc1-c1cc(-c2ccc(C(=O)NCCN(C(=O)O)C(C)(C)C)cc2)c(C#N)c(NC(=O)c2cccs2)n1
InChIInChI=1S/C33H33N5O6S/c1-33(2,3)38(32(41)42)16-15-35-30(39)22-13-11-21(12-14-22)24-18-26(23-8-5-6-9-27(23)44-20-43-4)36-29(25(24)19-34)37-31(40)28-10-7-17-45-28/h5-14,17-18H,15-16,20H2,1-4H3,(H,35,39)(H,41,42)(H,36,37,40)
InChIKeyNZNDMHYUSYROQC-UHFFFAOYSA-N
MW627.72 g/mol
LogP6.09
Rot. Bonds11

About tert-butyl-[2-[[4-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethyl]carbamic acid

tert-butyl-[2-[[4-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethyl]carbamic acid (PubChem CID 68954800) has the molecular formula C33H33N5O6S and a molecular weight of 627.72 g/mol. Its IUPAC name is tert-butyl-[2-[[4-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[[4-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethyl]carbamic acid
PubChem CID68954800
Molecular FormulaC33H33N5O6S
Molecular Weight627.72 g/mol
Exact Mass627.22
IUPAC Nametert-butyl-[2-[[4-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethyl]carbamic acid
SMILESCOCOc1ccccc1-c1cc(-c2ccc(C(=O)NCCN(C(=O)O)C(C)(C)C)cc2)c(C#N)c(NC(=O)c2cccs2)n1
InChIInChI=1S/C33H33N5O6S/c1-33(2,3)38(32(41)42)16-15-35-30(39)22-13-11-21(12-14-22)24-18-26(23-8-5-6-9-27(23)44-20-43-4)36-29(25(24)19-34)37-31(40)28-10-7-17-45-28/h5-14,17-18H,15-16,20H2,1-4H3,(H,35,39)(H,41,42)(H,36,37,40)
InChIKeyNZNDMHYUSYROQC-UHFFFAOYSA-N
XLogP6.09
TPSA153.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[4-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[[4-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethyl]carbamic acid (CID 68954800) is tert-butyl-[2-[[4-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[[4-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[[4-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethyl]carbamic acid is COCOc1ccccc1-c1cc(-c2ccc(C(=O)NCCN(C(=O)O)C(C)(C)C)cc2)c(C#N)c(NC(=O)c2cccs2)n1.
What is the InChIKey of tert-butyl-[2-[[4-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethyl]carbamic acid?
The InChIKey is NZNDMHYUSYROQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O6S/c1-33(2,3)38(32(41)42)16-15-35-30(39)22-13-11-21(12-14-22)24-18-26(23-8-5-6-9-27(23)44-20-43-4)36-29(25(24)19-34)37-31(40)28-10-7-17-45-28/h5-14,17-18H,15-16,20H2,1-4H3,(H,35,39)(H,41,42)(H,36,37,40).
What are the key properties of tert-butyl-[2-[[4-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethyl]carbamic acid?
tert-butyl-[2-[[4-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethyl]carbamic acid has a molecular weight of 627.72 g/mol, XLogP of 6.09, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[4-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]benzoyl]amino]ethyl]carbamic acid is sourced from PubChem (CID 68954800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).