tert-butyl N-[3-[3-[3-cyano-6-[5-methoxy-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamate

C34H35N5O7S — CID 140537810

About tert-butyl N-[3-[3-[3-cyano-6-[5-methoxy-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[3-cyano-6-[5-methoxy-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamate (PubChem CID 140537810) has the molecular formula C34H35N5O7S and a molecular weight of 657.75 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[3-cyano-6-[5-methoxy-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[3-cyano-6-[5-methoxy-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamate
• PubChem CID: 140537810
• Molecular Formula: C34H35N5O7S
• Molecular Weight: 657.75 g/mol
• Exact Mass: 657.23
• IUPAC Name: tert-butyl N-[3-[3-[3-cyano-6-[5-methoxy-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamate
• SMILES: COCOc1ccc(OC)cc1-c1cc(-c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)c(C#N)c(NC(=O)c2cccs2)n1
• InChI: InChI=1S/C34H35N5O7S/c1-34(2,3)46-33(42)36-14-13-30(40)37-22-9-6-8-21(16-22)24-18-27(25-17-23(44-5)11-12-28(25)45-20-43-4)38-31(26(24)19-35)39-32(41)29-10-7-15-47-29/h6-12,15-18H,13-14,20H2,1-5H3,(H,36,42)(H,37,40)(H,38,39,41)
• InChIKey: YLRMIUKUNPXEHB-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 160.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.75
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[3-cyano-6-[5-methoxy-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[3-cyano-6-[5-methoxy-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamate (CID 140537810) is tert-butyl N-[3-[3-[3-cyano-6-[5-methoxy-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[3-cyano-6-[5-methoxy-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[3-cyano-6-[5-methoxy-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamate is COCOc1ccc(OC)cc1-c1cc(-c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)c(C#N)c(NC(=O)c2cccs2)n1.

What is the InChIKey of tert-butyl N-[3-[3-[3-cyano-6-[5-methoxy-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamate?

The InChIKey is YLRMIUKUNPXEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O7S/c1-34(2,3)46-33(42)36-14-13-30(40)37-22-9-6-8-21(16-22)24-18-27(25-17-23(44-5)11-12-28(25)45-20-43-4)38-31(26(24)19-35)39-32(41)29-10-7-15-47-29/h6-12,15-18H,13-14,20H2,1-5H3,(H,36,42)(H,37,40)(H,38,39,41).

What are the key properties of tert-butyl N-[3-[3-[3-cyano-6-[5-methoxy-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamate?

tert-butyl N-[3-[3-[3-cyano-6-[5-methoxy-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 657.75 g/mol, XLogP of 6.45, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[3-cyano-6-[5-methoxy-2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 140537810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).