tert-butyl N-[3-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-phenylthiophen-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate

C38H36N4O5S2 — CID 69102459

IUPACtert-butyl N-[3-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-phenylthiophen-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cc1ccccc1)C(=O)Nc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)c(-c2ccccc2)s1
InChIInChI=1S/C38H36N4O5S2/c1-38(2,3)47-37(44)40-24-28(22-26-14-7-4-8-15-26)36(43)41-33-23-31(34(48-33)27-16-9-5-10-17-27)32-25-42(35-30(32)20-13-21-39-35)49(45,46)29-18-11-6-12-19-29/h4-21,23,25,28H,22,24H2,1-3H3,(H,40,44)(H,41,43)
InChIKeyUXGBCEOFPAHMAT-UHFFFAOYSA-N
MW692.86 g/mol
LogP7.99
Rot. Bonds10

About tert-butyl N-[3-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-phenylthiophen-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate

tert-butyl N-[3-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-phenylthiophen-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate (PubChem CID 69102459) has the molecular formula C38H36N4O5S2 and a molecular weight of 692.86 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-phenylthiophen-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-phenylthiophen-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate
PubChem CID69102459
Molecular FormulaC38H36N4O5S2
Molecular Weight692.86 g/mol
Exact Mass692.21
IUPAC Nametert-butyl N-[3-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-phenylthiophen-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cc1ccccc1)C(=O)Nc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)c(-c2ccccc2)s1
InChIInChI=1S/C38H36N4O5S2/c1-38(2,3)47-37(44)40-24-28(22-26-14-7-4-8-15-26)36(43)41-33-23-31(34(48-33)27-16-9-5-10-17-27)32-25-42(35-30(32)20-13-21-39-35)49(45,46)29-18-11-6-12-19-29/h4-21,23,25,28H,22,24H2,1-3H3,(H,40,44)(H,41,43)
InChIKeyUXGBCEOFPAHMAT-UHFFFAOYSA-N
XLogP7.99
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-phenylthiophen-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-phenylthiophen-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate (CID 69102459) is tert-butyl N-[3-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-phenylthiophen-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-phenylthiophen-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-phenylthiophen-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCC(Cc1ccccc1)C(=O)Nc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)c(-c2ccccc2)s1.
What is the InChIKey of tert-butyl N-[3-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-phenylthiophen-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate?
The InChIKey is UXGBCEOFPAHMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O5S2/c1-38(2,3)47-37(44)40-24-28(22-26-14-7-4-8-15-26)36(43)41-33-23-31(34(48-33)27-16-9-5-10-17-27)32-25-42(35-30(32)20-13-21-39-35)49(45,46)29-18-11-6-12-19-29/h4-21,23,25,28H,22,24H2,1-3H3,(H,40,44)(H,41,43).
What are the key properties of tert-butyl N-[3-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-phenylthiophen-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate?
tert-butyl N-[3-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-phenylthiophen-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate has a molecular weight of 692.86 g/mol, XLogP of 7.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-phenylthiophen-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate is sourced from PubChem (CID 69102459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).