tert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate

C35H51N5O5 — CID 118486468

IUPACtert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate
SMILESCC1CC2CCCC(C2)C1NC(=O)c1cnn(-c2cccc(C(=O)NCCNC(=O)OC(C)(C)C)c2)c1OCC1CCCCC1
InChIInChI=1S/C35H51N5O5/c1-23-18-25-12-8-13-26(19-25)30(23)39-32(42)29-21-38-40(33(29)44-22-24-10-6-5-7-11-24)28-15-9-14-27(20-28)31(41)36-16-17-37-34(43)45-35(2,3)4/h9,14-15,20-21,23-26,30H,5-8,10-13,16-19,22H2,1-4H3,(H,36,41)(H,37,43)(H,39,42)
InChIKeyRJMIGWXXIIFRBD-UHFFFAOYSA-N
MW621.82 g/mol
LogP6.03
Rot. Bonds10

About tert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate (PubChem CID 118486468) has the molecular formula C35H51N5O5 and a molecular weight of 621.82 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate
PubChem CID118486468
Molecular FormulaC35H51N5O5
Molecular Weight621.82 g/mol
Exact Mass621.39
IUPAC Nametert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate
SMILESCC1CC2CCCC(C2)C1NC(=O)c1cnn(-c2cccc(C(=O)NCCNC(=O)OC(C)(C)C)c2)c1OCC1CCCCC1
InChIInChI=1S/C35H51N5O5/c1-23-18-25-12-8-13-26(19-25)30(23)39-32(42)29-21-38-40(33(29)44-22-24-10-6-5-7-11-24)28-15-9-14-27(20-28)31(41)36-16-17-37-34(43)45-35(2,3)4/h9,14-15,20-21,23-26,30H,5-8,10-13,16-19,22H2,1-4H3,(H,36,41)(H,37,43)(H,39,42)
InChIKeyRJMIGWXXIIFRBD-UHFFFAOYSA-N
XLogP6.03
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.82
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate with MolForge

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Related Compounds

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CID 71248417
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CID 161207797
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate (CID 118486468) is tert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate is CC1CC2CCCC(C2)C1NC(=O)c1cnn(-c2cccc(C(=O)NCCNC(=O)OC(C)(C)C)c2)c1OCC1CCCCC1.
What is the InChIKey of tert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate?
The InChIKey is RJMIGWXXIIFRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N5O5/c1-23-18-25-12-8-13-26(19-25)30(23)39-32(42)29-21-38-40(33(29)44-22-24-10-6-5-7-11-24)28-15-9-14-27(20-28)31(41)36-16-17-37-34(43)45-35(2,3)4/h9,14-15,20-21,23-26,30H,5-8,10-13,16-19,22H2,1-4H3,(H,36,41)(H,37,43)(H,39,42).
What are the key properties of tert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate has a molecular weight of 621.82 g/mol, XLogP of 6.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[5-(cyclohexylmethoxy)-4-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]pyrazol-1-yl]benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 118486468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).