[3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate

C54H58N10O10 — CID 139095183

IUPAC[3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c([C@@]2(NC(=O)OC(C)(C)C)C(=O)N(c3ccccc3)N=C2C)c(C)nn1-c1ccccc1.CC(=O)Oc1c([C@@]2(NC(=O)OC(C)(C)C)C(=O)N(c3ccccc3)N=C2C)c(C)nn1-c1ccccc1
InChIInChI=1S/2C27H29N5O5/c2*1-17-22(23(36-19(3)33)31(29-17)20-13-9-7-10-14-20)27(28-25(35)37-26(4,5)6)18(2)30-32(24(27)34)21-15-11-8-12-16-21/h2*7-16H,1-6H3,(H,28,35)/t2*27-/m11/s1
InChIKeyZGUJOBBMOUCFPQ-JOTCDSHRSA-N
MW1007.12 g/mol
LogP8.50
Rot. Bonds10

About [3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate

[3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate (PubChem CID 139095183) has the molecular formula C54H58N10O10 and a molecular weight of 1007.12 g/mol. Its IUPAC name is [3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate
PubChem CID139095183
Molecular FormulaC54H58N10O10
Molecular Weight1007.12 g/mol
Exact Mass1006.43
IUPAC Name[3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c([C@@]2(NC(=O)OC(C)(C)C)C(=O)N(c3ccccc3)N=C2C)c(C)nn1-c1ccccc1.CC(=O)Oc1c([C@@]2(NC(=O)OC(C)(C)C)C(=O)N(c3ccccc3)N=C2C)c(C)nn1-c1ccccc1
InChIInChI=1S/2C27H29N5O5/c2*1-17-22(23(36-19(3)33)31(29-17)20-13-9-7-10-14-20)27(28-25(35)37-26(4,5)6)18(2)30-32(24(27)34)21-15-11-8-12-16-21/h2*7-16H,1-6H3,(H,28,35)/t2*27-/m11/s1
InChIKeyZGUJOBBMOUCFPQ-JOTCDSHRSA-N
XLogP8.50
TPSA230.24 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.12
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate?
The IUPAC name of [3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate (CID 139095183) is [3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate.
What is the SMILES notation for [3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate?
The canonical SMILES for [3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate is CC(=O)Oc1c([C@@]2(NC(=O)OC(C)(C)C)C(=O)N(c3ccccc3)N=C2C)c(C)nn1-c1ccccc1.CC(=O)Oc1c([C@@]2(NC(=O)OC(C)(C)C)C(=O)N(c3ccccc3)N=C2C)c(C)nn1-c1ccccc1.
What is the InChIKey of [3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate?
The InChIKey is ZGUJOBBMOUCFPQ-JOTCDSHRSA-N. The full InChI is InChI=1S/2C27H29N5O5/c2*1-17-22(23(36-19(3)33)31(29-17)20-13-9-7-10-14-20)27(28-25(35)37-26(4,5)6)18(2)30-32(24(27)34)21-15-11-8-12-16-21/h2*7-16H,1-6H3,(H,28,35)/t2*27-/m11/s1.
What are the key properties of [3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate?
[3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate has a molecular weight of 1007.12 g/mol, XLogP of 8.50, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate is sourced from PubChem (CID 139095183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).