tert-butyl N-[3-[4-[6-[(1E,3E)-3-carbamoyl-1-methoxypenta-1,3-dienyl]-3-phenyl-2-pyridinyl]phenyl]pentan-3-yl]carbamate

C34H41N3O4 — CID 163815746

IUPACtert-butyl N-[3-[4-[6-[(1E,3E)-3-carbamoyl-1-methoxypenta-1,3-dienyl]-3-phenyl-2-pyridinyl]phenyl]pentan-3-yl]carbamate
SMILESC/C=C(\C=C(\OC)c1ccc(-c2ccccc2)c(-c2ccc(C(CC)(CC)NC(=O)OC(C)(C)C)cc2)n1)C(N)=O
InChIInChI=1S/C34H41N3O4/c1-8-23(31(35)38)22-29(40-7)28-21-20-27(24-14-12-11-13-15-24)30(36-28)25-16-18-26(19-17-25)34(9-2,10-3)37-32(39)41-33(4,5)6/h8,11-22H,9-10H2,1-7H3,(H2,35,38)(H,37,39)/b23-8+,29-22+
InChIKeyNREGPRXYLSZVEJ-JCNFMMGWSA-N
MW555.72 g/mol
LogP7.37
Rot. Bonds10

About tert-butyl N-[3-[4-[6-[(1E,3E)-3-carbamoyl-1-methoxypenta-1,3-dienyl]-3-phenyl-2-pyridinyl]phenyl]pentan-3-yl]carbamate

tert-butyl N-[3-[4-[6-[(1E,3E)-3-carbamoyl-1-methoxypenta-1,3-dienyl]-3-phenyl-2-pyridinyl]phenyl]pentan-3-yl]carbamate (PubChem CID 163815746) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[6-[(1E,3E)-3-carbamoyl-1-methoxypenta-1,3-dienyl]-3-phenyl-2-pyridinyl]phenyl]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[6-[(1E,3E)-3-carbamoyl-1-methoxypenta-1,3-dienyl]-3-phenyl-2-pyridinyl]phenyl]pentan-3-yl]carbamate
PubChem CID163815746
Molecular FormulaC34H41N3O4
Molecular Weight555.72 g/mol
Exact Mass555.31
IUPAC Nametert-butyl N-[3-[4-[6-[(1E,3E)-3-carbamoyl-1-methoxypenta-1,3-dienyl]-3-phenyl-2-pyridinyl]phenyl]pentan-3-yl]carbamate
SMILESC/C=C(\C=C(\OC)c1ccc(-c2ccccc2)c(-c2ccc(C(CC)(CC)NC(=O)OC(C)(C)C)cc2)n1)C(N)=O
InChIInChI=1S/C34H41N3O4/c1-8-23(31(35)38)22-29(40-7)28-21-20-27(24-14-12-11-13-15-24)30(36-28)25-16-18-26(19-17-25)34(9-2,10-3)37-32(39)41-33(4,5)6/h8,11-22H,9-10H2,1-7H3,(H2,35,38)(H,37,39)/b23-8+,29-22+
InChIKeyNREGPRXYLSZVEJ-JCNFMMGWSA-N
XLogP7.37
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[6-[(1E,3E)-3-carbamoyl-1-methoxypenta-1,3-dienyl]-3-phenyl-2-pyridinyl]phenyl]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[6-[(1E,3E)-3-carbamoyl-1-methoxypenta-1,3-dienyl]-3-phenyl-2-pyridinyl]phenyl]pentan-3-yl]carbamate (CID 163815746) is tert-butyl N-[3-[4-[6-[(1E,3E)-3-carbamoyl-1-methoxypenta-1,3-dienyl]-3-phenyl-2-pyridinyl]phenyl]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[6-[(1E,3E)-3-carbamoyl-1-methoxypenta-1,3-dienyl]-3-phenyl-2-pyridinyl]phenyl]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[6-[(1E,3E)-3-carbamoyl-1-methoxypenta-1,3-dienyl]-3-phenyl-2-pyridinyl]phenyl]pentan-3-yl]carbamate is C/C=C(\C=C(\OC)c1ccc(-c2ccccc2)c(-c2ccc(C(CC)(CC)NC(=O)OC(C)(C)C)cc2)n1)C(N)=O.
What is the InChIKey of tert-butyl N-[3-[4-[6-[(1E,3E)-3-carbamoyl-1-methoxypenta-1,3-dienyl]-3-phenyl-2-pyridinyl]phenyl]pentan-3-yl]carbamate?
The InChIKey is NREGPRXYLSZVEJ-JCNFMMGWSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-8-23(31(35)38)22-29(40-7)28-21-20-27(24-14-12-11-13-15-24)30(36-28)25-16-18-26(19-17-25)34(9-2,10-3)37-32(39)41-33(4,5)6/h8,11-22H,9-10H2,1-7H3,(H2,35,38)(H,37,39)/b23-8+,29-22+.
What are the key properties of tert-butyl N-[3-[4-[6-[(1E,3E)-3-carbamoyl-1-methoxypenta-1,3-dienyl]-3-phenyl-2-pyridinyl]phenyl]pentan-3-yl]carbamate?
tert-butyl N-[3-[4-[6-[(1E,3E)-3-carbamoyl-1-methoxypenta-1,3-dienyl]-3-phenyl-2-pyridinyl]phenyl]pentan-3-yl]carbamate has a molecular weight of 555.72 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[6-[(1E,3E)-3-carbamoyl-1-methoxypenta-1,3-dienyl]-3-phenyl-2-pyridinyl]phenyl]pentan-3-yl]carbamate is sourced from PubChem (CID 163815746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).