tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate

C26H31ClN6O4 — CID 86586906

IUPACtert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
SMILESCC(C)CNc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3ccnn3)c2)cc1Cl
InChIInChI=1S/C26H31ClN6O4/c1-16(2)15-28-20-13-22(31-25(36)37-26(3,4)5)21(12-19(20)27)30-24(35)14-23(34)17-7-6-8-18(11-17)33-10-9-29-32-33/h6-13,16,28H,14-15H2,1-5H3,(H,30,35)(H,31,36)
InChIKeyLPBYMROUDRBTBG-UHFFFAOYSA-N
MW527.03 g/mol
LogP5.55
Rot. Bonds9

About tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate

tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate (PubChem CID 86586906) has the molecular formula C26H31ClN6O4 and a molecular weight of 527.03 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
PubChem CID86586906
Molecular FormulaC26H31ClN6O4
Molecular Weight527.03 g/mol
Exact Mass526.21
IUPAC Nametert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
SMILESCC(C)CNc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3ccnn3)c2)cc1Cl
InChIInChI=1S/C26H31ClN6O4/c1-16(2)15-28-20-13-22(31-25(36)37-26(3,4)5)21(12-19(20)27)30-24(35)14-23(34)17-7-6-8-18(11-17)33-10-9-29-32-33/h6-13,16,28H,14-15H2,1-5H3,(H,30,35)(H,31,36)
InChIKeyLPBYMROUDRBTBG-UHFFFAOYSA-N
XLogP5.55
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.03
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate (CID 86586906) is tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate is CC(C)CNc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3ccnn3)c2)cc1Cl.
What is the InChIKey of tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?
The InChIKey is LPBYMROUDRBTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O4/c1-16(2)15-28-20-13-22(31-25(36)37-26(3,4)5)21(12-19(20)27)30-24(35)14-23(34)17-7-6-8-18(11-17)33-10-9-29-32-33/h6-13,16,28H,14-15H2,1-5H3,(H,30,35)(H,31,36).
What are the key properties of tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?
tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate has a molecular weight of 527.03 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-5-(2-methylpropylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 86586906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).