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

C34H35N5O7 — CID 91029114

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

tert-butyl N-[3-[3-[3-cyano-2-(furan-2-carbonylamino)-6-[2-(methoxymethoxy)phenyl]-5-methyl-4-pyridinyl]anilino]-3-oxopropyl]carbamate (PubChem CID 91029114) has the molecular formula C34H35N5O7 and a molecular weight of 625.68 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[3-cyano-2-(furan-2-carbonylamino)-6-[2-(methoxymethoxy)phenyl]-5-methyl-4-pyridinyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[3-cyano-2-(furan-2-carbonylamino)-6-[2-(methoxymethoxy)phenyl]-5-methyl-4-pyridinyl]anilino]-3-oxopropyl]carbamate
• PubChem CID: 91029114
• Molecular Formula: C34H35N5O7
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.25
• IUPAC Name: tert-butyl N-[3-[3-[3-cyano-2-(furan-2-carbonylamino)-6-[2-(methoxymethoxy)phenyl]-5-methyl-4-pyridinyl]anilino]-3-oxopropyl]carbamate
• SMILES: COCOc1ccccc1-c1nc(NC(=O)c2ccco2)c(C#N)c(-c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)c1C
• InChI: InChI=1S/C34H35N5O7/c1-21-29(22-10-8-11-23(18-22)37-28(40)15-16-36-33(42)46-34(2,3)4)25(19-35)31(39-32(41)27-14-9-17-44-27)38-30(21)24-12-6-7-13-26(24)45-20-43-5/h6-14,17-18H,15-16,20H2,1-5H3,(H,36,42)(H,37,40)(H,38,39,41)
• InChIKey: JNLGBBQITKSWBE-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 164.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-2-(furan-2-carbonylamino)-6-[2-(methoxymethoxy)phenyl]-5-methyl-4-pyridinyl]anilino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[3-cyano-2-(furan-2-carbonylamino)-6-[2-(methoxymethoxy)phenyl]-5-methyl-4-pyridinyl]anilino]-3-oxopropyl]carbamate (CID 91029114) is tert-butyl N-[3-[3-[3-cyano-2-(furan-2-carbonylamino)-6-[2-(methoxymethoxy)phenyl]-5-methyl-4-pyridinyl]anilino]-3-oxopropyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[3-[3-cyano-2-(furan-2-carbonylamino)-6-[2-(methoxymethoxy)phenyl]-5-methyl-4-pyridinyl]anilino]-3-oxopropyl]carbamate is COCOc1ccccc1-c1nc(NC(=O)c2ccco2)c(C#N)c(-c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)c1C.

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

The InChIKey is JNLGBBQITKSWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O7/c1-21-29(22-10-8-11-23(18-22)37-28(40)15-16-36-33(42)46-34(2,3)4)25(19-35)31(39-32(41)27-14-9-17-44-27)38-30(21)24-12-6-7-13-26(24)45-20-43-5/h6-14,17-18H,15-16,20H2,1-5H3,(H,36,42)(H,37,40)(H,38,39,41).

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

tert-butyl N-[3-[3-[3-cyano-2-(furan-2-carbonylamino)-6-[2-(methoxymethoxy)phenyl]-5-methyl-4-pyridinyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 625.68 g/mol, XLogP of 6.28, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[3-cyano-2-(furan-2-carbonylamino)-6-[2-(methoxymethoxy)phenyl]-5-methyl-4-pyridinyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 91029114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).