tert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate

C29H36ClN5O4 — CID 170596359

IUPACtert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate
SMILESCn1nc(-c2ccc(NC(=O)C3=CCCC=C3Cl)cc2)cc1NC(=O)C1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H36ClN5O4/c1-29(2,3)39-28(38)32-21-9-7-8-19(16-21)26(36)33-25-17-24(34-35(25)4)18-12-14-20(15-13-18)31-27(37)22-10-5-6-11-23(22)30/h10-15,17,19,21H,5-9,16H2,1-4H3,(H,31,37)(H,32,38)(H,33,36)/t19?,21-/m1/s1
InChIKeyYOASZYGHLVUXCQ-VGAJERRHSA-N
MW554.09 g/mol
LogP5.89
Rot. Bonds6

About tert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate

tert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate (PubChem CID 170596359) has the molecular formula C29H36ClN5O4 and a molecular weight of 554.09 g/mol. Its IUPAC name is tert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate
PubChem CID170596359
Molecular FormulaC29H36ClN5O4
Molecular Weight554.09 g/mol
Exact Mass553.25
IUPAC Nametert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate
SMILESCn1nc(-c2ccc(NC(=O)C3=CCCC=C3Cl)cc2)cc1NC(=O)C1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H36ClN5O4/c1-29(2,3)39-28(38)32-21-9-7-8-19(16-21)26(36)33-25-17-24(34-35(25)4)18-12-14-20(15-13-18)31-27(37)22-10-5-6-11-23(22)30/h10-15,17,19,21H,5-9,16H2,1-4H3,(H,31,37)(H,32,38)(H,33,36)/t19?,21-/m1/s1
InChIKeyYOASZYGHLVUXCQ-VGAJERRHSA-N
XLogP5.89
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate (CID 170596359) is tert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate is Cn1nc(-c2ccc(NC(=O)C3=CCCC=C3Cl)cc2)cc1NC(=O)C1CCC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate?
The InChIKey is YOASZYGHLVUXCQ-VGAJERRHSA-N. The full InChI is InChI=1S/C29H36ClN5O4/c1-29(2,3)39-28(38)32-21-9-7-8-19(16-21)26(36)33-25-17-24(34-35(25)4)18-12-14-20(15-13-18)31-27(37)22-10-5-6-11-23(22)30/h10-15,17,19,21H,5-9,16H2,1-4H3,(H,31,37)(H,32,38)(H,33,36)/t19?,21-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate?
tert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate has a molecular weight of 554.09 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 170596359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).