tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate

C22H26N6O5 — CID 136888581

IUPACtert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
SMILESCc1[nH]c(=O)[nH]c(=O)c1/C=N\NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H26N6O5/c1-12-15(18(29)27-20(31)25-12)11-24-28-19(30)17(26-21(32)33-22(2,3)4)9-13-10-23-16-8-6-5-7-14(13)16/h5-8,10-11,17,23H,9H2,1-4H3,(H,26,32)(H,28,30)(H2,25,27,29,31)/b24-11-/t17-/m0/s1
InChIKeyMGDMCZJTCUKKDW-GQJRVPCCSA-N
MW454.49 g/mol
LogP1.44
Rot. Bonds6

About tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate (PubChem CID 136888581) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
PubChem CID136888581
Molecular FormulaC22H26N6O5
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Nametert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
SMILESCc1[nH]c(=O)[nH]c(=O)c1/C=N\NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H26N6O5/c1-12-15(18(29)27-20(31)25-12)11-24-28-19(30)17(26-21(32)33-22(2,3)4)9-13-10-23-16-8-6-5-7-14(13)16/h5-8,10-11,17,23H,9H2,1-4H3,(H,26,32)(H,28,30)(H2,25,27,29,31)/b24-11-/t17-/m0/s1
InChIKeyMGDMCZJTCUKKDW-GQJRVPCCSA-N
XLogP1.44
TPSA161.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
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tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
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tert-butyl N-[3-(1H-indol-3-yl)-1-oxo-1-[2-(quinolin-6-ylmethylidene)hydrazinyl]propan-2-yl]carbamate
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CID 15755404
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
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CID 141497197
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
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tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate (CID 136888581) is tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate is Cc1[nH]c(=O)[nH]c(=O)c1/C=N\NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is MGDMCZJTCUKKDW-GQJRVPCCSA-N. The full InChI is InChI=1S/C22H26N6O5/c1-12-15(18(29)27-20(31)25-12)11-24-28-19(30)17(26-21(32)33-22(2,3)4)9-13-10-23-16-8-6-5-7-14(13)16/h5-8,10-11,17,23H,9H2,1-4H3,(H,26,32)(H,28,30)(H2,25,27,29,31)/b24-11-/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 454.49 g/mol, XLogP of 1.44, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 136888581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).