benzyl N-[(2S)-1-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate

C30H39N5O3 — CID 59385350

IUPACbenzyl N-[(2S)-1-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cc(C2(c3ccccc3)CCN(C)CC2)nn1C(C)(C)C
InChIInChI=1S/C30H39N5O3/c1-22(31-28(37)38-21-23-12-8-6-9-13-23)27(36)32-26-20-25(33-35(26)29(2,3)4)30(16-18-34(5)19-17-30)24-14-10-7-11-15-24/h6-15,20,22H,16-19,21H2,1-5H3,(H,31,37)(H,32,36)/t22-/m0/s1
InChIKeyUYCMGFHZMPZMDM-QFIPXVFZSA-N
MW517.67 g/mol
LogP4.90
Rot. Bonds7

About benzyl N-[(2S)-1-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 59385350) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID59385350
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Namebenzyl N-[(2S)-1-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cc(C2(c3ccccc3)CCN(C)CC2)nn1C(C)(C)C
InChIInChI=1S/C30H39N5O3/c1-22(31-28(37)38-21-23-12-8-6-9-13-23)27(36)32-26-20-25(33-35(26)29(2,3)4)30(16-18-34(5)19-17-30)24-14-10-7-11-15-24/h6-15,20,22H,16-19,21H2,1-5H3,(H,31,37)(H,32,36)/t22-/m0/s1
InChIKeyUYCMGFHZMPZMDM-QFIPXVFZSA-N
XLogP4.90
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate (CID 59385350) is benzyl N-[(2S)-1-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cc(C2(c3ccccc3)CCN(C)CC2)nn1C(C)(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is UYCMGFHZMPZMDM-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-22(31-28(37)38-21-23-12-8-6-9-13-23)27(36)32-26-20-25(33-35(26)29(2,3)4)30(16-18-34(5)19-17-30)24-14-10-7-11-15-24/h6-15,20,22H,16-19,21H2,1-5H3,(H,31,37)(H,32,36)/t22-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 517.67 g/mol, XLogP of 4.90, 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-[[1-tert-butyl-3-(1-methyl-4-phenylpiperidin-4-yl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59385350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).