trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-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,20R,24S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 158571502) has the molecular formula C41H52F4N4O9S and a molecular weight of 852.94 g/mol. Its IUPAC name is trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name	trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
PubChem CID	158571502
Molecular Formula	C41H52F4N4O9S
Molecular Weight	852.94 g/mol
Exact Mass	852.34
IUPAC Name	trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILES	COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@H]2CCCCC3(F)F)C(C(=O)C[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(F)F)[C@@H]1C
InChI	InChI=1S/C41H52F4N4O9S/c1-21-30-20-49(32(21)28(50)19-40(18-25(40)34(42)43)37(53)48-59(54,55)39(5)13-14-39)36(52)24(38(2,3)4)17-31(51)57-29-15-22(29)9-7-8-12-41(44,45)33-35(58-30)47-27-16-23(56-6)10-11-26(27)46-33/h10-11,16,21-22,24-25,29-30,32,34H,7-9,12-15,17-20H2,1-6H3,(H,48,53)/t21-,22-,24-,25+,29-,30+,32?,40-/m1/s1
InChIKey	ZKGZHGXMHXGDPG-OVJXHFBISA-N
XLogP	6.11
TPSA	171.16 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.94
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Analyze trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 158571502) is trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@H]2CCCCC3(F)F)C(C(=O)C[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(F)F)[C@@H]1C.

What is the InChIKey of trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The InChIKey is ZKGZHGXMHXGDPG-OVJXHFBISA-N. The full InChI is InChI=1S/C41H52F4N4O9S/c1-21-30-20-49(32(21)28(50)19-40(18-25(40)34(42)43)37(53)48-59(54,55)39(5)13-14-39)36(52)24(38(2,3)4)17-31(51)57-29-15-22(29)9-7-8-12-41(44,45)33-35(58-30)47-27-16-23(56-6)10-11-26(27)46-33/h10-11,16,21-22,24-25,29-30,32,34H,7-9,12-15,17-20H2,1-6H3,(H,48,53)/t21-,22-,24-,25+,29-,30+,32?,40-/m1/s1.

What are the key properties of trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-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,20R,24S,28S)-24-tert-butyl-13,13-difluoro-7-methoxy-28-methyl-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 158571502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).