tert-butyl N-[(2S)-1-[[2-[methyl(1H-pyrazol-5-yl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate

C17H24N6O4 — CID 90200768

IUPACtert-butyl N-[(2S)-1-[[2-[methyl(1H-pyrazol-5-yl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nn1cccc1C(=O)N(C)c1ccn[nH]1
InChIInChI=1S/C17H24N6O4/c1-11(19-16(26)27-17(2,3)4)14(24)21-23-10-6-7-12(23)15(25)22(5)13-8-9-18-20-13/h6-11H,1-5H3,(H,18,20)(H,19,26)(H,21,24)/t11-/m0/s1
InChIKeyYYDAUFFMVKVMFW-NSHDSACASA-N
MW376.42 g/mol
LogP1.47
Rot. Bonds5

About tert-butyl N-[(2S)-1-[[2-[methyl(1H-pyrazol-5-yl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[2-[methyl(1H-pyrazol-5-yl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 90200768) has the molecular formula C17H24N6O4 and a molecular weight of 376.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-[methyl(1H-pyrazol-5-yl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[2-[methyl(1H-pyrazol-5-yl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID90200768
Molecular FormulaC17H24N6O4
Molecular Weight376.42 g/mol
Exact Mass376.19
IUPAC Nametert-butyl N-[(2S)-1-[[2-[methyl(1H-pyrazol-5-yl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nn1cccc1C(=O)N(C)c1ccn[nH]1
InChIInChI=1S/C17H24N6O4/c1-11(19-16(26)27-17(2,3)4)14(24)21-23-10-6-7-12(23)15(25)22(5)13-8-9-18-20-13/h6-11H,1-5H3,(H,18,20)(H,19,26)(H,21,24)/t11-/m0/s1
InChIKeyYYDAUFFMVKVMFW-NSHDSACASA-N
XLogP1.47
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
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tert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
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tert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate
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tert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
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tert-butyl N-[(2R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]carbamate
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tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-[methyl(1H-pyrazol-5-yl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[2-[methyl(1H-pyrazol-5-yl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate (CID 90200768) is tert-butyl N-[(2S)-1-[[2-[methyl(1H-pyrazol-5-yl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-[methyl(1H-pyrazol-5-yl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[2-[methyl(1H-pyrazol-5-yl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nn1cccc1C(=O)N(C)c1ccn[nH]1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[2-[methyl(1H-pyrazol-5-yl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is YYDAUFFMVKVMFW-NSHDSACASA-N. The full InChI is InChI=1S/C17H24N6O4/c1-11(19-16(26)27-17(2,3)4)14(24)21-23-10-6-7-12(23)15(25)22(5)13-8-9-18-20-13/h6-11H,1-5H3,(H,18,20)(H,19,26)(H,21,24)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[2-[methyl(1H-pyrazol-5-yl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[2-[methyl(1H-pyrazol-5-yl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 376.42 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[2-[methyl(1H-pyrazol-5-yl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90200768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).