tert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate

C43H48N6O9S2 — CID 167290191

IUPACtert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cc(-c2cccc(S(=O)(=O)n3c(C=O)cc4ccc(C(C)(C)NC(=O)OC(C)(C)C)nc43)c2)c2ccn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C43H48N6O9S2/c1-40(2,3)57-38(51)46-42(7,8)34-20-19-28-23-29(26-50)49(36(28)44-34)60(55,56)31-18-14-15-27(24-31)33-25-35(43(9,10)47-39(52)58-41(4,5)6)45-37-32(33)21-22-48(37)59(53,54)30-16-12-11-13-17-30/h11-26H,1-10H3,(H,46,51)(H,47,52)
InChIKeyYVFFOQWOQPZWDK-UHFFFAOYSA-N
MW857.02 g/mol
LogP7.86
Rot. Bonds10

About tert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate

tert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate (PubChem CID 167290191) has the molecular formula C43H48N6O9S2 and a molecular weight of 857.02 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate
PubChem CID167290191
Molecular FormulaC43H48N6O9S2
Molecular Weight857.02 g/mol
Exact Mass856.29
IUPAC Nametert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cc(-c2cccc(S(=O)(=O)n3c(C=O)cc4ccc(C(C)(C)NC(=O)OC(C)(C)C)nc43)c2)c2ccn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C43H48N6O9S2/c1-40(2,3)57-38(51)46-42(7,8)34-20-19-28-23-29(26-50)49(36(28)44-34)60(55,56)31-18-14-15-27(24-31)33-25-35(43(9,10)47-39(52)58-41(4,5)6)45-37-32(33)21-22-48(37)59(53,54)30-16-12-11-13-17-30/h11-26H,1-10H3,(H,46,51)(H,47,52)
InChIKeyYVFFOQWOQPZWDK-UHFFFAOYSA-N
XLogP7.86
TPSA197.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.02
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate (CID 167290191) is tert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2cccc(S(=O)(=O)n3c(C=O)cc4ccc(C(C)(C)NC(=O)OC(C)(C)C)nc43)c2)c2ccn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of tert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate?
The InChIKey is YVFFOQWOQPZWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N6O9S2/c1-40(2,3)57-38(51)46-42(7,8)34-20-19-28-23-29(26-50)49(36(28)44-34)60(55,56)31-18-14-15-27(24-31)33-25-35(43(9,10)47-39(52)58-41(4,5)6)45-37-32(33)21-22-48(37)59(53,54)30-16-12-11-13-17-30/h11-26H,1-10H3,(H,46,51)(H,47,52).
What are the key properties of tert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate?
tert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate has a molecular weight of 857.02 g/mol, XLogP of 7.86, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(benzenesulfonyl)-4-[3-[2-formyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-6-yl]propan-2-yl]carbamate is sourced from PubChem (CID 167290191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).