(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid

C29H35ClF2N4O6 — CID 90058316

IUPAC(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid
SMILESC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(Cl)cc4nc3O2)[C@@H]1C(=O)O
InChIInChI=1S/C29H35ClF2N4O6/c1-14-20-13-36(21(14)26(38)39)25(37)23(28(2,3)4)35-27(40)42-19-11-15(19)7-5-6-10-29(31,32)22-24(41-20)34-18-12-16(30)8-9-17(18)33-22/h8-9,12,14-15,19-21,23H,5-7,10-11,13H2,1-4H3,(H,35,40)(H,38,39)/t14-,15-,19-,20+,21+,23-/m1/s1
InChIKeyXIFJNLIHQOCUFA-JAKSUZMMSA-N
MW609.07 g/mol
LogP5.16
Rot. Bonds1

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid (PubChem CID 90058316) has the molecular formula C29H35ClF2N4O6 and a molecular weight of 609.07 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid.

Molecular Properties

Compound Name(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid
PubChem CID90058316
Molecular FormulaC29H35ClF2N4O6
Molecular Weight609.07 g/mol
Exact Mass608.22
IUPAC Name(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid
SMILESC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(Cl)cc4nc3O2)[C@@H]1C(=O)O
InChIInChI=1S/C29H35ClF2N4O6/c1-14-20-13-36(21(14)26(38)39)25(37)23(28(2,3)4)35-27(40)42-19-11-15(19)7-5-6-10-29(31,32)22-24(41-20)34-18-12-16(30)8-9-17(18)33-22/h8-9,12,14-15,19-21,23H,5-7,10-11,13H2,1-4H3,(H,35,40)(H,38,39)/t14-,15-,19-,20+,21+,23-/m1/s1
InChIKeyXIFJNLIHQOCUFA-JAKSUZMMSA-N
XLogP5.16
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.07
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid?
The IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid (CID 90058316) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid.
What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid?
The canonical SMILES for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid is C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(Cl)cc4nc3O2)[C@@H]1C(=O)O.
What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid?
The InChIKey is XIFJNLIHQOCUFA-JAKSUZMMSA-N. The full InChI is InChI=1S/C29H35ClF2N4O6/c1-14-20-13-36(21(14)26(38)39)25(37)23(28(2,3)4)35-27(40)42-19-11-15(19)7-5-6-10-29(31,32)22-24(41-20)34-18-12-16(30)8-9-17(18)33-22/h8-9,12,14-15,19-21,23H,5-7,10-11,13H2,1-4H3,(H,35,40)(H,38,39)/t14-,15-,19-,20+,21+,23-/m1/s1.
What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid?
(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid has a molecular weight of 609.07 g/mol, XLogP of 5.16, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-28-methyl-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid is sourced from PubChem (CID 90058316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).