tert-butyl N-[4-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-ylcarbamoylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C29H37N5O3 — CID 166398238

IUPACtert-butyl N-[4-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-ylcarbamoylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCc1cc(CC(C)NC(=O)NC2CCC(NC(=O)OC(C)(C)C)c3ccccc32)n(-c2ccccc2)n1
InChIInChI=1S/C29H37N5O3/c1-19(17-22-18-20(2)33-34(22)21-11-7-6-8-12-21)30-27(35)31-25-15-16-26(24-14-10-9-13-23(24)25)32-28(36)37-29(3,4)5/h6-14,18-19,25-26H,15-17H2,1-5H3,(H,32,36)(H2,30,31,35)
InChIKeyDPRXJSJQJCAQCK-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.51
Rot. Bonds6

About tert-butyl N-[4-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-ylcarbamoylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

tert-butyl N-[4-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-ylcarbamoylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 166398238) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-ylcarbamoylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-ylcarbamoylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID166398238
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Nametert-butyl N-[4-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-ylcarbamoylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCc1cc(CC(C)NC(=O)NC2CCC(NC(=O)OC(C)(C)C)c3ccccc32)n(-c2ccccc2)n1
InChIInChI=1S/C29H37N5O3/c1-19(17-22-18-20(2)33-34(22)21-11-7-6-8-12-21)30-27(35)31-25-15-16-26(24-14-10-9-13-23(24)25)32-28(36)37-29(3,4)5/h6-14,18-19,25-26H,15-17H2,1-5H3,(H,32,36)(H2,30,31,35)
InChIKeyDPRXJSJQJCAQCK-UHFFFAOYSA-N
XLogP5.51
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-ylcarbamoylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-ylcarbamoylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 166398238) is tert-butyl N-[4-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-ylcarbamoylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-ylcarbamoylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-ylcarbamoylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is Cc1cc(CC(C)NC(=O)NC2CCC(NC(=O)OC(C)(C)C)c3ccccc32)n(-c2ccccc2)n1.
What is the InChIKey of tert-butyl N-[4-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-ylcarbamoylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is DPRXJSJQJCAQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-19(17-22-18-20(2)33-34(22)21-11-7-6-8-12-21)30-27(35)31-25-15-16-26(24-14-10-9-13-23(24)25)32-28(36)37-29(3,4)5/h6-14,18-19,25-26H,15-17H2,1-5H3,(H,32,36)(H2,30,31,35).
What are the key properties of tert-butyl N-[4-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-ylcarbamoylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
tert-butyl N-[4-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-ylcarbamoylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 503.65 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(5-methyl-2-phenylpyrazol-3-yl)propan-2-ylcarbamoylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 166398238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).