tert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate

C36H39N5O5 — CID 166686906

IUPACtert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)c1cccc(C(=O)NCC(=O)NC2=NC(c3cccc(-c4cc(C#N)cc(CO)c4)c3)=CC2)c1
InChIInChI=1S/C36H39N5O5/c1-35(2,3)46-34(45)39-22-36(4,5)29-11-7-10-27(18-29)33(44)38-20-32(43)41-31-13-12-30(40-31)26-9-6-8-25(17-26)28-15-23(19-37)14-24(16-28)21-42/h6-12,14-18,42H,13,20-22H2,1-5H3,(H,38,44)(H,39,45)(H,40,41,43)
InChIKeyZDKOZOVIQBNOQH-UHFFFAOYSA-N
MW621.74 g/mol
LogP5.21
Rot. Bonds9

About tert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate

tert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate (PubChem CID 166686906) has the molecular formula C36H39N5O5 and a molecular weight of 621.74 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate
PubChem CID166686906
Molecular FormulaC36H39N5O5
Molecular Weight621.74 g/mol
Exact Mass621.30
IUPAC Nametert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)c1cccc(C(=O)NCC(=O)NC2=NC(c3cccc(-c4cc(C#N)cc(CO)c4)c3)=CC2)c1
InChIInChI=1S/C36H39N5O5/c1-35(2,3)46-34(45)39-22-36(4,5)29-11-7-10-27(18-29)33(44)38-20-32(43)41-31-13-12-30(40-31)26-9-6-8-25(17-26)28-15-23(19-37)14-24(16-28)21-42/h6-12,14-18,42H,13,20-22H2,1-5H3,(H,38,44)(H,39,45)(H,40,41,43)
InChIKeyZDKOZOVIQBNOQH-UHFFFAOYSA-N
XLogP5.21
TPSA152.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate (CID 166686906) is tert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate is CC(C)(C)OC(=O)NCC(C)(C)c1cccc(C(=O)NCC(=O)NC2=NC(c3cccc(-c4cc(C#N)cc(CO)c4)c3)=CC2)c1.
What is the InChIKey of tert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate?
The InChIKey is ZDKOZOVIQBNOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O5/c1-35(2,3)46-34(45)39-22-36(4,5)29-11-7-10-27(18-29)33(44)38-20-32(43)41-31-13-12-30(40-31)26-9-6-8-25(17-26)28-15-23(19-37)14-24(16-28)21-42/h6-12,14-18,42H,13,20-22H2,1-5H3,(H,38,44)(H,39,45)(H,40,41,43).
What are the key properties of tert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate?
tert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate has a molecular weight of 621.74 g/mol, XLogP of 5.21, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[2-[[5-[3-[3-cyano-5-(hydroxymethyl)phenyl]phenyl]-3H-pyrrol-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate is sourced from PubChem (CID 166686906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).