tert-butyl N-[2-[[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloroanilino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

C24H26Cl2N4O4 — CID 101369140

IUPACtert-butyl N-[2-[[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloroanilino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N[C@](C)(Cc1ccc(C#N)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H26Cl2N4O4/c1-23(2,3)34-22(33)28-14-20(31)30-24(4,12-15-5-7-16(13-27)8-6-15)21(32)29-19-10-17(25)9-18(26)11-19/h5-11H,12,14H2,1-4H3,(H,28,33)(H,29,32)(H,30,31)/t24-/m1/s1
InChIKeyGSILZIKNICHLLJ-XMMPIXPASA-N
MW505.40 g/mol
LogP4.45
Rot. Bonds7

About tert-butyl N-[2-[[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloroanilino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloroanilino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 101369140) has the molecular formula C24H26Cl2N4O4 and a molecular weight of 505.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloroanilino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloroanilino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID101369140
Molecular FormulaC24H26Cl2N4O4
Molecular Weight505.40 g/mol
Exact Mass504.13
IUPAC Nametert-butyl N-[2-[[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloroanilino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N[C@](C)(Cc1ccc(C#N)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H26Cl2N4O4/c1-23(2,3)34-22(33)28-14-20(31)30-24(4,12-15-5-7-16(13-27)8-6-15)21(32)29-19-10-17(25)9-18(26)11-19/h5-11H,12,14H2,1-4H3,(H,28,33)(H,29,32)(H,30,31)/t24-/m1/s1
InChIKeyGSILZIKNICHLLJ-XMMPIXPASA-N
XLogP4.45
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloroanilino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloroanilino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (CID 101369140) is tert-butyl N-[2-[[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloroanilino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloroanilino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloroanilino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N[C@](C)(Cc1ccc(C#N)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl N-[2-[[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloroanilino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is GSILZIKNICHLLJ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H26Cl2N4O4/c1-23(2,3)34-22(33)28-14-20(31)30-24(4,12-15-5-7-16(13-27)8-6-15)21(32)29-19-10-17(25)9-18(26)11-19/h5-11H,12,14H2,1-4H3,(H,28,33)(H,29,32)(H,30,31)/t24-/m1/s1.
What are the key properties of tert-butyl N-[2-[[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloroanilino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloroanilino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 505.40 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloroanilino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 101369140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).