tert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C28H39Cl2N5O5 — CID 136629540

IUPACtert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(O)c(Cl)c3Cl)nn2C)CC1
InChIInChI=1S/C28H39Cl2N5O5/c1-16(2)13-20(32-27(39)40-28(3,4)5)26(38)31-15-23(37)35-11-9-17(10-12-35)21-14-19(33-34(21)6)18-7-8-22(36)25(30)24(18)29/h7-8,14,16-17,20,36H,9-13,15H2,1-6H3,(H,31,38)(H,32,39)/t20-/m0/s1
InChIKeyYGIMNQSSSFIROG-FQEVSTJZSA-N
MW596.56 g/mol
LogP4.86
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 136629540) has the molecular formula C28H39Cl2N5O5 and a molecular weight of 596.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID136629540
Molecular FormulaC28H39Cl2N5O5
Molecular Weight596.56 g/mol
Exact Mass595.23
IUPAC Nametert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(O)c(Cl)c3Cl)nn2C)CC1
InChIInChI=1S/C28H39Cl2N5O5/c1-16(2)13-20(32-27(39)40-28(3,4)5)26(38)31-15-23(37)35-11-9-17(10-12-35)21-14-19(33-34(21)6)18-7-8-22(36)25(30)24(18)29/h7-8,14,16-17,20,36H,9-13,15H2,1-6H3,(H,31,38)(H,32,39)/t20-/m0/s1
InChIKeyYGIMNQSSSFIROG-FQEVSTJZSA-N
XLogP4.86
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.56
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 136629540) is tert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(O)c(Cl)c3Cl)nn2C)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is YGIMNQSSSFIROG-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H39Cl2N5O5/c1-16(2)13-20(32-27(39)40-28(3,4)5)26(38)31-15-23(37)35-11-9-17(10-12-35)21-14-19(33-34(21)6)18-7-8-22(36)25(30)24(18)29/h7-8,14,16-17,20,36H,9-13,15H2,1-6H3,(H,31,38)(H,32,39)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 596.56 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 136629540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).