benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate

C28H34N4O3 — CID 3247294

IUPACbenzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
SMILESCc1cc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)nn1C
InChIInChI=1S/C28H34N4O3/c1-19-15-23(31-32(19)4)17-29-26(33)20(2)24-16-28(24,3)25(22-13-9-6-10-14-22)30-27(34)35-18-21-11-7-5-8-12-21/h5-15,20,24-25H,16-18H2,1-4H3,(H,29,33)(H,30,34)/t20-,24+,25+,28-/m1/s1
InChIKeyHSLSZMIILKBKJJ-RJVBPIPUSA-N
MW474.61 g/mol
LogP4.67
Rot. Bonds9

About benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate

benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate (PubChem CID 3247294) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
PubChem CID3247294
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Namebenzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
SMILESCc1cc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)nn1C
InChIInChI=1S/C28H34N4O3/c1-19-15-23(31-32(19)4)17-29-26(33)20(2)24-16-28(24,3)25(22-13-9-6-10-14-22)30-27(34)35-18-21-11-7-5-8-12-21/h5-15,20,24-25H,16-18H2,1-4H3,(H,29,33)(H,30,34)/t20-,24+,25+,28-/m1/s1
InChIKeyHSLSZMIILKBKJJ-RJVBPIPUSA-N
XLogP4.67
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate (CID 3247294) is benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate is Cc1cc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)nn1C.
What is the InChIKey of benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The InChIKey is HSLSZMIILKBKJJ-RJVBPIPUSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-19-15-23(31-32(19)4)17-29-26(33)20(2)24-16-28(24,3)25(22-13-9-6-10-14-22)30-27(34)35-18-21-11-7-5-8-12-21/h5-15,20,24-25H,16-18H2,1-4H3,(H,29,33)(H,30,34)/t20-,24+,25+,28-/m1/s1.
What are the key properties of benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate has a molecular weight of 474.61 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate is sourced from PubChem (CID 3247294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).