tert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate

C35H42N4O4 — CID 22910087

IUPACtert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)Cn1cccn1
InChIInChI=1S/C35H42N4O4/c1-35(2,3)43-34(42)38-31(24-28-18-11-6-12-19-28)32(40)30(23-27-16-9-5-10-17-27)37-33(41)29(25-39-21-13-20-36-39)22-26-14-7-4-8-15-26/h4-21,29-32,40H,22-25H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyGKVZEWCRVVKDSF-UHFFFAOYSA-N
MW582.75 g/mol
LogP4.97
Rot. Bonds13

About tert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate

tert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate (PubChem CID 22910087) has the molecular formula C35H42N4O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate
PubChem CID22910087
Molecular FormulaC35H42N4O4
Molecular Weight582.75 g/mol
Exact Mass582.32
IUPAC Nametert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)Cn1cccn1
InChIInChI=1S/C35H42N4O4/c1-35(2,3)43-34(42)38-31(24-28-18-11-6-12-19-28)32(40)30(23-27-16-9-5-10-17-27)37-33(41)29(25-39-21-13-20-36-39)22-26-14-7-4-8-15-26/h4-21,29-32,40H,22-25H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyGKVZEWCRVVKDSF-UHFFFAOYSA-N
XLogP4.97
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.75
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate (CID 22910087) is tert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)Cn1cccn1.
What is the InChIKey of tert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate?
The InChIKey is GKVZEWCRVVKDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O4/c1-35(2,3)43-34(42)38-31(24-28-18-11-6-12-19-28)32(40)30(23-27-16-9-5-10-17-27)37-33(41)29(25-39-21-13-20-36-39)22-26-14-7-4-8-15-26/h4-21,29-32,40H,22-25H2,1-3H3,(H,37,41)(H,38,42).
What are the key properties of tert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate?
tert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate has a molecular weight of 582.75 g/mol, XLogP of 4.97, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-benzyl-3-pyrazol-1-ylpropanoyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate is sourced from PubChem (CID 22910087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).