tert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate

C26H30N4O5 — CID 66698513

IUPACtert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(C[C@H](NC(=O)OC(C)(C)C)c3ccccc3)nnc2CO)cc1
InChIInChI=1S/C26H30N4O5/c1-26(2,3)35-25(33)28-22(18-8-6-5-7-9-18)15-20-14-21(23(16-31)30-29-20)17-10-12-19(13-11-17)27-24(32)34-4/h5-14,22,31H,15-16H2,1-4H3,(H,27,32)(H,28,33)/t22-/m0/s1
InChIKeyUAYDBBBGOLCWEC-QFIPXVFZSA-N
MW478.55 g/mol
LogP4.62
Rot. Bonds7

About tert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate (PubChem CID 66698513) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate
PubChem CID66698513
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Nametert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(C[C@H](NC(=O)OC(C)(C)C)c3ccccc3)nnc2CO)cc1
InChIInChI=1S/C26H30N4O5/c1-26(2,3)35-25(33)28-22(18-8-6-5-7-9-18)15-20-14-21(23(16-31)30-29-20)17-10-12-19(13-11-17)27-24(32)34-4/h5-14,22,31H,15-16H2,1-4H3,(H,27,32)(H,28,33)/t22-/m0/s1
InChIKeyUAYDBBBGOLCWEC-QFIPXVFZSA-N
XLogP4.62
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate (CID 66698513) is tert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate is COC(=O)Nc1ccc(-c2cc(C[C@H](NC(=O)OC(C)(C)C)c3ccccc3)nnc2CO)cc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate?
The InChIKey is UAYDBBBGOLCWEC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-26(2,3)35-25(33)28-22(18-8-6-5-7-9-18)15-20-14-21(23(16-31)30-29-20)17-10-12-19(13-11-17)27-24(32)34-4/h5-14,22,31H,15-16H2,1-4H3,(H,27,32)(H,28,33)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate?
tert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate has a molecular weight of 478.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 66698513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).