tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-[5-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-2-yl]-1-oxopropan-2-yl]carbamate

C26H28Cl2N4O3 — CID 172735945

IUPACtert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-[5-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-2-yl]-1-oxopropan-2-yl]carbamate
SMILESCn1ccc(-c2ccc3c(c2)CN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C26H28Cl2N4O3/c1-26(2,3)35-25(34)29-23(12-16-7-8-20(27)13-21(16)28)24(33)32-14-18-6-5-17(11-19(18)15-32)22-9-10-31(4)30-22/h5-11,13,23H,12,14-15H2,1-4H3,(H,29,34)/t23-/m1/s1
InChIKeyILAGAHFRUNYZNM-HSZRJFAPSA-N
MW515.44 g/mol
LogP5.37
Rot. Bonds5

About tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-[5-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-2-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-[5-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 172735945) has the molecular formula C26H28Cl2N4O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-[5-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-[5-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-2-yl]-1-oxopropan-2-yl]carbamate
PubChem CID172735945
Molecular FormulaC26H28Cl2N4O3
Molecular Weight515.44 g/mol
Exact Mass514.15
IUPAC Nametert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-[5-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-2-yl]-1-oxopropan-2-yl]carbamate
SMILESCn1ccc(-c2ccc3c(c2)CN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C26H28Cl2N4O3/c1-26(2,3)35-25(34)29-23(12-16-7-8-20(27)13-21(16)28)24(33)32-14-18-6-5-17(11-19(18)15-32)22-9-10-31(4)30-22/h5-11,13,23H,12,14-15H2,1-4H3,(H,29,34)/t23-/m1/s1
InChIKeyILAGAHFRUNYZNM-HSZRJFAPSA-N
XLogP5.37
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-[5-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-2-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-[5-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-2-yl]-1-oxopropan-2-yl]carbamate (CID 172735945) is tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-[5-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-2-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-[5-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-2-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-[5-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-2-yl]-1-oxopropan-2-yl]carbamate is Cn1ccc(-c2ccc3c(c2)CN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)OC(C)(C)C)C3)n1.
What is the InChIKey of tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-[5-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-2-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is ILAGAHFRUNYZNM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28Cl2N4O3/c1-26(2,3)35-25(34)29-23(12-16-7-8-20(27)13-21(16)28)24(33)32-14-18-6-5-17(11-19(18)15-32)22-9-10-31(4)30-22/h5-11,13,23H,12,14-15H2,1-4H3,(H,29,34)/t23-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-[5-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-2-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-[5-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 515.44 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-[5-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 172735945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).