benzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate

C20H19N5O3 — CID 57387293

IUPACbenzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate
SMILESN#CCNC(=O)[C@H](Cn1cc2ccccc2n1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H19N5O3/c21-10-11-22-19(26)18(13-25-12-16-8-4-5-9-17(16)24-25)23-20(27)28-14-15-6-2-1-3-7-15/h1-9,12,18H,11,13-14H2,(H,22,26)(H,23,27)/t18-/m0/s1
InChIKeyVMCGGKMRQJDSJP-SFHVURJKSA-N
MW377.40 g/mol
LogP1.97
Rot. Bonds7

About benzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate (PubChem CID 57387293) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate
PubChem CID57387293
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Namebenzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate
SMILESN#CCNC(=O)[C@H](Cn1cc2ccccc2n1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H19N5O3/c21-10-11-22-19(26)18(13-25-12-16-8-4-5-9-17(16)24-25)23-20(27)28-14-15-6-2-1-3-7-15/h1-9,12,18H,11,13-14H2,(H,22,26)(H,23,27)/t18-/m0/s1
InChIKeyVMCGGKMRQJDSJP-SFHVURJKSA-N
XLogP1.97
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate (CID 57387293) is benzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate is N#CCNC(=O)[C@H](Cn1cc2ccccc2n1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is VMCGGKMRQJDSJP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N5O3/c21-10-11-22-19(26)18(13-25-12-16-8-4-5-9-17(16)24-25)23-20(27)28-14-15-6-2-1-3-7-15/h1-9,12,18H,11,13-14H2,(H,22,26)(H,23,27)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 377.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(cyanomethylamino)-3-indazol-2-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 57387293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).