(1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione

C28H47F2N5O6 — CID 146116922

IUPAC(1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione
SMILESCC(C)(C)CC(=O)N1C[C@H]2C[C@@H]1C(=O)NCCC[C@H](NC1CCC(F)(F)CC1)C(=O)NCCOCCOCC(=O)N2
InChIInChI=1S/C28H47F2N5O6/c1-27(2,3)16-24(37)35-17-20-15-22(35)26(39)31-10-4-5-21(33-19-6-8-28(29,30)9-7-19)25(38)32-11-12-40-13-14-41-18-23(36)34-20/h19-22,33H,4-18H2,1-3H3,(H,31,39)(H,32,38)(H,34,36)/t20-,21+,22-/m1/s1
InChIKeyUYAHXAFVUQJEMV-BHIFYINESA-N
MW587.71 g/mol
LogP1.10
Rot. Bonds3

About (1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione

(1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione (PubChem CID 146116922) has the molecular formula C28H47F2N5O6 and a molecular weight of 587.71 g/mol. Its IUPAC name is (1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione.

Molecular Properties

Compound Name(1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione
PubChem CID146116922
Molecular FormulaC28H47F2N5O6
Molecular Weight587.71 g/mol
Exact Mass587.35
IUPAC Name(1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione
SMILESCC(C)(C)CC(=O)N1C[C@H]2C[C@@H]1C(=O)NCCC[C@H](NC1CCC(F)(F)CC1)C(=O)NCCOCCOCC(=O)N2
InChIInChI=1S/C28H47F2N5O6/c1-27(2,3)16-24(37)35-17-20-15-22(35)26(39)31-10-4-5-21(33-19-6-8-28(29,30)9-7-19)25(38)32-11-12-40-13-14-41-18-23(36)34-20/h19-22,33H,4-18H2,1-3H3,(H,31,39)(H,32,38)(H,34,36)/t20-,21+,22-/m1/s1
InChIKeyUYAHXAFVUQJEMV-BHIFYINESA-N
XLogP1.10
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.71
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione?
The IUPAC name of (1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione (CID 146116922) is (1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione.
What is the SMILES notation for (1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione?
The canonical SMILES for (1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione is CC(C)(C)CC(=O)N1C[C@H]2C[C@@H]1C(=O)NCCC[C@H](NC1CCC(F)(F)CC1)C(=O)NCCOCCOCC(=O)N2.
What is the InChIKey of (1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione?
The InChIKey is UYAHXAFVUQJEMV-BHIFYINESA-N. The full InChI is InChI=1S/C28H47F2N5O6/c1-27(2,3)16-24(37)35-17-20-15-22(35)26(39)31-10-4-5-21(33-19-6-8-28(29,30)9-7-19)25(38)32-11-12-40-13-14-41-18-23(36)34-20/h19-22,33H,4-18H2,1-3H3,(H,31,39)(H,32,38)(H,34,36)/t20-,21+,22-/m1/s1.
What are the key properties of (1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione?
(1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione has a molecular weight of 587.71 g/mol, XLogP of 1.10, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S,19R)-13-[(4,4-difluorocyclohexyl)amino]-20-(3,3-dimethylbutanoyl)-5,8-dioxa-2,11,17,20-tetrazabicyclo[17.2.1]docosane-3,12,18-trione is sourced from PubChem (CID 146116922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).