(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione

C32H40ClF2N3O5 — CID 129154573

IUPAC(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione
SMILESCC[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)c3cc4ccc(Cl)cc4nc3O2)[C@@H]1C(C)=O
InChIInChI=1S/C32H40ClF2N3O5/c1-6-21-25-16-38(26(21)17(2)39)29(40)27(31(3,4)5)37-30(41)43-24-14-19(24)9-7-8-12-32(34,35)22-13-18-10-11-20(33)15-23(18)36-28(22)42-25/h10-11,13,15,19,21,24-27H,6-9,12,14,16H2,1-5H3,(H,37,41)/t19-,21-,24-,25+,26-,27-/m1/s1
InChIKeyGXFKWMCAUHZASD-FYUXVVBBSA-N
MW620.14 g/mol
LogP6.66
Rot. Bonds2

About (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione

(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione (PubChem CID 129154573) has the molecular formula C32H40ClF2N3O5 and a molecular weight of 620.14 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione.

Molecular Properties

Compound Name(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione
PubChem CID129154573
Molecular FormulaC32H40ClF2N3O5
Molecular Weight620.14 g/mol
Exact Mass619.26
IUPAC Name(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione
SMILESCC[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)c3cc4ccc(Cl)cc4nc3O2)[C@@H]1C(C)=O
InChIInChI=1S/C32H40ClF2N3O5/c1-6-21-25-16-38(26(21)17(2)39)29(40)27(31(3,4)5)37-30(41)43-24-14-19(24)9-7-8-12-32(34,35)22-13-18-10-11-20(33)15-23(18)36-28(22)42-25/h10-11,13,15,19,21,24-27H,6-9,12,14,16H2,1-5H3,(H,37,41)/t19-,21-,24-,25+,26-,27-/m1/s1
InChIKeyGXFKWMCAUHZASD-FYUXVVBBSA-N
XLogP6.66
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.14
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione?
The IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione (CID 129154573) is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione.
What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione?
The canonical SMILES for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione is CC[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)c3cc4ccc(Cl)cc4nc3O2)[C@@H]1C(C)=O.
What is the InChIKey of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione?
The InChIKey is GXFKWMCAUHZASD-FYUXVVBBSA-N. The full InChI is InChI=1S/C32H40ClF2N3O5/c1-6-21-25-16-38(26(21)17(2)39)29(40)27(31(3,4)5)37-30(41)43-24-14-19(24)9-7-8-12-32(34,35)22-13-18-10-11-20(33)15-23(18)36-28(22)42-25/h10-11,13,15,19,21,24-27H,6-9,12,14,16H2,1-5H3,(H,37,41)/t19-,21-,24-,25+,26-,27-/m1/s1.
What are the key properties of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione?
(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione has a molecular weight of 620.14 g/mol, XLogP of 6.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-7-chloro-28-ethyl-13,13-difluoro-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione is sourced from PubChem (CID 129154573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).