trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 158878913) has the molecular formula C44H53F4N5O8S and a molecular weight of 887.99 g/mol. Its IUPAC name is trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name	trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
PubChem CID	158878913
Molecular Formula	C44H53F4N5O8S
Molecular Weight	887.99 g/mol
Exact Mass	887.36
IUPAC Name	trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILES	C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCC(F)(F)c3nc4ccc(C#N)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F
InChI	InChI=1S/C44H53F4N5O8S/c1-22-33-21-53(35(22)31(54)19-43(18-28(43)37(45)46)40(57)52-62(58,59)42(5)12-13-42)39(56)27(41(2,3)4)17-34(55)60-32-16-24-15-26(24)25(32)8-6-7-11-44(47,48)36-38(61-33)51-30-14-23(20-49)9-10-29(30)50-36/h9-10,14,22,24-28,32-33,35,37H,6-8,11-13,15-19,21H2,1-5H3,(H,52,57)/t22-,24+,25-,26+,27-,28+,32-,33+,35+,43-/m1/s1
InChIKey	UKSNOYOHNOUSGZ-DCWQDWRSSA-N
XLogP	6.61
TPSA	185.72 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.99
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Analyze trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 158878913) is trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCC(F)(F)c3nc4ccc(C#N)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F.

What is the InChIKey of trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The InChIKey is UKSNOYOHNOUSGZ-DCWQDWRSSA-N. The full InChI is InChI=1S/C44H53F4N5O8S/c1-22-33-21-53(35(22)31(54)19-43(18-28(43)37(45)46)40(57)52-62(58,59)42(5)12-13-42)39(56)27(41(2,3)4)17-34(55)60-32-16-24-15-26(24)25(32)8-6-7-11-44(47,48)36-38(61-33)51-30-14-23(20-49)9-10-29(30)50-36/h9-10,14,22,24-28,32-33,35,37H,6-8,11-13,15-19,21H2,1-5H3,(H,52,57)/t22-,24+,25-,26+,27-,28+,32-,33+,35+,43-/m1/s1.

What are the key properties of trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

Where does this data come from?

All data for trans-(1R,2R)-1-[2-[(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-13,13-difluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaen-30-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 158878913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).