tert-butyl N-[[5-[2-(3-formylanilino)-4-pyridinyl]-2-pyridinyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

C30H37N5O5 — CID 126492673

IUPACtert-butyl N-[[5-[2-(3-formylanilino)-4-pyridinyl]-2-pyridinyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(Cc1ccc(-c2ccnc(Nc3cccc(C=O)c3)c2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H37N5O5/c1-29(2,3)39-27(37)32-14-15-35(28(38)40-30(4,5)6)19-25-11-10-23(18-33-25)22-12-13-31-26(17-22)34-24-9-7-8-21(16-24)20-36/h7-13,16-18,20H,14-15,19H2,1-6H3,(H,31,34)(H,32,37)
InChIKeyUPUAHEFXRUSFEA-UHFFFAOYSA-N
MW547.66 g/mol
LogP5.96
Rot. Bonds9

About tert-butyl N-[[5-[2-(3-formylanilino)-4-pyridinyl]-2-pyridinyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

tert-butyl N-[[5-[2-(3-formylanilino)-4-pyridinyl]-2-pyridinyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (PubChem CID 126492673) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-(3-formylanilino)-4-pyridinyl]-2-pyridinyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[2-(3-formylanilino)-4-pyridinyl]-2-pyridinyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
PubChem CID126492673
Molecular FormulaC30H37N5O5
Molecular Weight547.66 g/mol
Exact Mass547.28
IUPAC Nametert-butyl N-[[5-[2-(3-formylanilino)-4-pyridinyl]-2-pyridinyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(Cc1ccc(-c2ccnc(Nc3cccc(C=O)c3)c2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H37N5O5/c1-29(2,3)39-27(37)32-14-15-35(28(38)40-30(4,5)6)19-25-11-10-23(18-33-25)22-12-13-31-26(17-22)34-24-9-7-8-21(16-24)20-36/h7-13,16-18,20H,14-15,19H2,1-6H3,(H,31,34)(H,32,37)
InChIKeyUPUAHEFXRUSFEA-UHFFFAOYSA-N
XLogP5.96
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[2-(3-formylanilino)-4-pyridinyl]-2-pyridinyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[2-(3-formylanilino)-4-pyridinyl]-2-pyridinyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (CID 126492673) is tert-butyl N-[[5-[2-(3-formylanilino)-4-pyridinyl]-2-pyridinyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[2-(3-formylanilino)-4-pyridinyl]-2-pyridinyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[2-(3-formylanilino)-4-pyridinyl]-2-pyridinyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(Cc1ccc(-c2ccnc(Nc3cccc(C=O)c3)c2)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-[2-(3-formylanilino)-4-pyridinyl]-2-pyridinyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The InChIKey is UPUAHEFXRUSFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-29(2,3)39-27(37)32-14-15-35(28(38)40-30(4,5)6)19-25-11-10-23(18-33-25)22-12-13-31-26(17-22)34-24-9-7-8-21(16-24)20-36/h7-13,16-18,20H,14-15,19H2,1-6H3,(H,31,34)(H,32,37).
What are the key properties of tert-butyl N-[[5-[2-(3-formylanilino)-4-pyridinyl]-2-pyridinyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
tert-butyl N-[[5-[2-(3-formylanilino)-4-pyridinyl]-2-pyridinyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate has a molecular weight of 547.66 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[2-(3-formylanilino)-4-pyridinyl]-2-pyridinyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is sourced from PubChem (CID 126492673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).